                      :-) GROMACS - gmx mdrun, 2019.6 (-:

                            GROMACS is written by:
     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
 Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
 Christian Wennberg    Maarten Wolf   
                           and the project leaders:
        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel

Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2018, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.

GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

GROMACS:      gmx mdrun, version 2019.6
Executable:   /usr/bin/gmx
Data prefix:  /usr
Working dir:  /mnt/6fxn-trimer-1/310k
Process ID:   132570
Command line:
  gmx mdrun -deffnm md_1_20 -cpi md_0_10.cpt -noappend -v

GROMACS version:    2019.6
Precision:          single
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support:        OpenCL
SIMD instructions:  SSE2
FFT library:        fftw-3.3.5-sse2-avx
RDTSCP usage:       disabled
TNG support:        enabled
Hwloc support:      hwloc-2.2.0
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 8.4.1
C compiler flags:    -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection  -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
C++ compiler:       /usr/bin/c++ GNU 8.4.1
C++ compiler flags:  -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -std=c++11   -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
OpenCL include dir: /usr/include
OpenCL library:     /usr/lib64/libOpenCL.so
OpenCL version:     2.2

NOTE: Detection of GPUs failed. The API reported:
      No valid OpenCL driver found
      GROMACS cannot run tasks on a GPU.

Running on 1 node with total 128 cores, 256 logical cores, 0 compatible GPUs
Hardware detected:
  CPU info:
    Vendor: AMD
    Brand:  AMD EPYC 7J13 64-Core Processor                
    Family: 25   Model: 1   Stepping: 1
    Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic
  Hardware topology: Full, with devices
    Sockets, cores, and logical processors:
      Socket  0: [   0 128] [   1 129] [   2 130] [   3 131] [   4 132] [   5 133] [   6 134] [   7 135] [   8 136] [   9 137] [  10 138] [  11 139] [  12 140] [  13 141] [  14 142] [  15 143] [  16 144] [  17 145] [  18 146] [  19 147] [  20 148] [  21 149] [  22 150] [  23 151] [  24 152] [  25 153] [  26 154] [  27 155] [  28 156] [  29 157] [  30 158] [  31 159] [  32 160] [  33 161] [  34 162] [  35 163] [  36 164] [  37 165] [  38 166] [  39 167] [  40 168] [  41 169] [  42 170] [  43 171] [  44 172] [  45 173] [  46 174] [  47 175] [  48 176] [  49 177] [  50 178] [  51 179] [  52 180] [  53 181] [  54 182] [  55 183] [  56 184] [  57 185] [  58 186] [  59 187] [  60 188] [  61 189] [  62 190] [  63 191]
      Socket  1: [  64 192] [  65 193] [  66 194] [  67 195] [  68 196] [  69 197] [  70 198] [  71 199] [  72 200] [  73 201] [  74 202] [  75 203] [  76 204] [  77 205] [  78 206] [  79 207] [  80 208] [  81 209] [  82 210] [  83 211] [  84 212] [  85 213] [  86 214] [  87 215] [  88 216] [  89 217] [  90 218] [  91 219] [  92 220] [  93 221] [  94 222] [  95 223] [  96 224] [  97 225] [  98 226] [  99 227] [ 100 228] [ 101 229] [ 102 230] [ 103 231] [ 104 232] [ 105 233] [ 106 234] [ 107 235] [ 108 236] [ 109 237] [ 110 238] [ 111 239] [ 112 240] [ 113 241] [ 114 242] [ 115 243] [ 116 244] [ 117 245] [ 118 246] [ 119 247] [ 120 248] [ 121 249] [ 122 250] [ 123 251] [ 124 252] [ 125 253] [ 126 254] [ 127 255]
    Numa nodes:
      Node  0 (1068870516736 bytes mem):   0 128   1 129   2 130   3 131   4 132   5 133   6 134   7 135   8 136   9 137  10 138  11 139  12 140  13 141  14 142  15 143  16 144  17 145  18 146  19 147  20 148  21 149  22 150  23 151  24 152  25 153  26 154  27 155  28 156  29 157  30 158  31 159  32 160  33 161  34 162  35 163  36 164  37 165  38 166  39 167  40 168  41 169  42 170  43 171  44 172  45 173  46 174  47 175  48 176  49 177  50 178  51 179  52 180  53 181  54 182  55 183  56 184  57 185  58 186  59 187  60 188  61 189  62 190  63 191
      Node  1 (1082243698688 bytes mem):  64 192  65 193  66 194  67 195  68 196  69 197  70 198  71 199  72 200  73 201  74 202  75 203  76 204  77 205  78 206  79 207  80 208  81 209  82 210  83 211  84 212  85 213  86 214  87 215  88 216  89 217  90 218  91 219  92 220  93 221  94 222  95 223  96 224  97 225  98 226  99 227 100 228 101 229 102 230 103 231 104 232 105 233 106 234 107 235 108 236 109 237 110 238 111 239 112 240 113 241 114 242 115 243 116 244 117 245 118 246 119 247 120 248 121 249 122 250 123 251 124 252 125 253 126 254 127 255
      Latency:
               0     1
         0  1.00  3.20
         1  3.20  1.00
    Caches:
      L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
      L2: 524288 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
      L3: 33554432 bytes, linesize 64 bytes, assoc. 16, shared 16 ways
    PCI devices:
      0000:41:00.0  Id: 15b3:101d  Class: 0x0200  Numa: 0
      0000:41:00.1  Id: 15b3:101d  Class: 0x0200  Numa: 0
      0000:62:00.0  Id: 102b:0522  Class: 0x0300  Numa: 0

Highest SIMD level requested by all nodes in run: AVX2_256
SIMD instructions selected at compile time:       SSE2
This program was compiled for different hardware than you are running on,
which could influence performance.

The current CPU can measure timings more accurately than the code in
gmx mdrun was configured to use. This might affect your simulation
speed as accurate timings are needed for load-balancing.
Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.3685922
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = md
   tinit                          = 0
   dt                             = 0.002
   nsteps                         = 50050000
   init-step                      = 0
   simulation-part                = 1
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = 2065642811
   emtol                          = 10
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 0
   nstvout                        = 0
   nstfout                        = 0
   nstlog                         = 5000
   nstcalcenergy                  = 100
   nstenergy                      = 5000
   nstxout-compressed             = 5000
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 10
   ns-type                        = Grid
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Potential-shift
   rvdw-switch                    = 0
   rvdw                           = 1
   DispCorr                       = EnerPres
   table-extension                = 1
   fourierspacing                 = 0.16
   fourier-nx                     = 128
   fourier-ny                     = 128
   fourier-nz                     = 128
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 0
   epsilon-surface                = 0
   tcoupl                         = V-rescale
   nsttcouple                     = 10
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = Parrinello-Rahman
   pcoupltype                     = Isotropic
   nstpcouple                     = 10
   tau-p                          = 2
   compressibility (3x3):
      compressibility[    0]={ 4.50000e-05,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  4.50000e-05,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  4.50000e-05}
   ref-p (3x3):
      ref-p[    0]={ 1.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  1.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  1.00000e+00}
   refcoord-scaling               = No
   posres-com (3):
      posres-com[0]= 0.00000e+00
      posres-com[1]= 0.00000e+00
      posres-com[2]= 0.00000e+00
   posres-comB (3):
      posres-comB[0]= 0.00000e+00
      posres-comB[1]= 0.00000e+00
      posres-comB[2]= 0.00000e+00
   QMMM                           = false
   QMconstraints                  = 0
   QMMMscheme                     = 0
   MMChargeScaleFactor            = 1
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = true
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
grpopts:
   nrdf:      131703  1.03466e+06
   ref-t:         310         310
   tau-t:         0.1         0.1
annealing:          No          No
annealing-npoints:           0           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0


Reading checkpoint file md_0_10.cpt
  file generated by:     /usr/bin/gmx
  file generated at:     Fri Jan 13 18:21:29 2023

  GROMACS double prec.:  0
  simulation part #:     1
  step:                  29204300
  time:                  58408.600000

Changing nstlist from 10 to 50, rlist from 1 to 1.111


Initializing Domain Decomposition on 256 ranks
Dynamic load balancing: locked
Using update groups, nr 198981, average size 2.9 atoms, max. radius 0.139 nm
Minimum cell size due to atom displacement: 0.426 nm
Initial maximum distances in bonded interactions:
    two-body bonded interactions: 0.467 nm, LJ-14, atoms 6423 6620
  multi-body bonded interactions: 0.503 nm, CMAP Dih., atoms 4449 4461
Minimum cell size due to bonded interactions: 0.554 nm
Guess for relative PME load: 0.13
Will use 192 particle-particle and 64 PME only ranks
This is a guess, check the performance at the end of the log file
Using 64 separate PME ranks, as guessed by mdrun
Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25
Optimizing the DD grid for 192 cells with a minimum initial size of 0.692 nm
The maximum allowed number of cells is: X 23 Y 23 Z 20
Domain decomposition grid 8 x 8 x 3, separate PME ranks 64
PME domain decomposition: 8 x 8 x 1
Interleaving PP and PME ranks
This rank does only particle-particle work.
Domain decomposition rank 0, coordinates 0 0 0

The initial number of communication pulses is: X 1 Y 1 Z 1
The initial domain decomposition cell size is: X 2.06 nm Y 2.06 nm Z 4.75 nm

The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.389 nm
(the following are initial values, they could change due to box deformation)
            two-body bonded interactions  (-rdd)   1.389 nm
          multi-body bonded interactions  (-rdd)   1.389 nm

When dynamic load balancing gets turned on, these settings will change to:
The maximum number of communication pulses is: X 1 Y 1 Z 1
The minimum size for domain decomposition cells is 1.389 nm
The requested allowed shrink of DD cells (option -dds) is: 0.80
The allowed shrink of domain decomposition cells is: X 0.68 Y 0.68 Z 0.29
The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.389 nm
            two-body bonded interactions  (-rdd)   1.389 nm
          multi-body bonded interactions  (-rdd)   1.389 nm

Using 256 MPI threads
Using 1 OpenMP thread per tMPI thread

Pinning threads with an auto-selected logical core stride of 1
System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Ewald correction tables, spacing: 9.33e-04 size: 1073

Long Range LJ corr.: <C6> 3.3300e-04
Generated table with 1055 data points for Ewald.
Tabscale = 500 points/nm
Generated table with 1055 data points for LJ6.
Tabscale = 500 points/nm
Generated table with 1055 data points for LJ12.
Tabscale = 500 points/nm
Generated table with 1055 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1055 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1055 data points for 1-4 LJ12.
Tabscale = 500 points/nm

Using SIMD 4x4 nonbonded short-range kernels

Using a dual 4x4 pair-list setup updated with dynamic pruning:
  outer list: updated every 50 steps, buffer 0.111 nm, rlist 1.111 nm
  inner list: updated every 12 steps, buffer 0.001 nm, rlist 1.001 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
  outer list: updated every 50 steps, buffer 0.241 nm, rlist 1.241 nm
  inner list: updated every 12 steps, buffer 0.047 nm, rlist 1.047 nm

Using Lorentz-Berthelot Lennard-Jones combination rule


Initializing LINear Constraint Solver

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------

The number of constraints is 26055

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


Linking all bonded interactions to atoms


Intra-simulation communication will occur every 10 steps.
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
  0:  rest

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------

There are: 569914 Atoms
Atom distribution over 192 domains: av 2968 stddev 81 min 2850 max 3211

Started mdrun on rank 0 Mon Jan 16 02:17:32 2023


DD  step 29204349 load imb.: force 17.2%  pme mesh/force 1.236

step 29204450 Turning on dynamic load balancing, because the performance loss due to load imbalance is 9.7 %.

DD  step 29204999  vol min/aver 0.739  load imb.: force  6.1%  pme mesh/force 0.619
           Step           Time
       29205000    58410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35666e+04    1.23228e+05    8.23653e+04    7.59176e+03   -2.32249e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53287e+04    7.34555e+05    1.14243e+06   -7.81815e+04   -9.43953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30202e+04   -7.31885e+06    1.50249e+06   -5.81635e+06    4.13990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09866e+02   -2.24577e+02    4.74323e+01    6.03771e-06


DD  step 29209999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.551
           Step           Time
       29210000    58420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39991e+04    1.24168e+05    8.23667e+04    7.43002e+03   -2.33026e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56438e+04    7.32852e+05    1.13347e+06   -7.81084e+04   -9.42362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30226e+04   -7.31207e+06    1.50383e+06   -5.80824e+06    4.14166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10142e+02   -2.24158e+02   -4.16649e+00    6.00931e-06


DD  step 29214999  vol min/aver 0.728  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       29215000    58430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33720e+04    1.22896e+05    8.21200e+04    7.30322e+03   -2.31955e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55277e+04    7.34083e+05    1.13238e+06   -7.81983e+04   -9.42637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31892e+04   -7.31690e+06    1.50189e+06   -5.81500e+06    4.14330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09742e+02   -2.24674e+02   -2.68441e+01    6.01133e-06


DD  step 29219999  vol min/aver 0.729  load imb.: force  2.5%  pme mesh/force 0.544
           Step           Time
       29220000    58440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31456e+04    1.23807e+05    8.17867e+04    7.19309e+03   -2.29794e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59043e+04    7.33567e+05    1.13585e+06   -7.81764e+04   -9.42688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25889e+04   -7.31420e+06    1.50357e+06   -5.81062e+06    4.14502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10088e+02   -2.24548e+02    1.05823e+01    6.00605e-06


DD  step 29224999  vol min/aver 0.722  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       29225000    58450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32959e+04    1.23633e+05    8.27665e+04    7.36091e+03   -2.29950e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55984e+04    7.35109e+05    1.13468e+06   -7.82379e+04   -9.43033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27405e+04   -7.31638e+06    1.50484e+06   -5.81154e+06    4.14683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10350e+02   -2.24901e+02    6.91904e+00    6.01419e-06


DD  step 29229999  vol min/aver 0.730  load imb.: force  3.0%  pme mesh/force 0.553
           Step           Time
       29230000    58460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32425e+04    1.22616e+05    8.32169e+04    7.46390e+03   -2.32704e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52101e+04    7.34030e+05    1.13675e+06   -7.81583e+04   -9.42881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29736e+04   -7.31473e+06    1.50572e+06   -5.80901e+06    4.14839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10532e+02   -2.24444e+02    1.16293e+00    6.06076e-06


DD  step 29234999  vol min/aver 0.728  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       29235000    58470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30853e+04    1.22765e+05    8.25277e+04    7.44411e+03   -2.32374e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56154e+04    7.34260e+05    1.13550e+06   -7.81661e+04   -9.43111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34127e+04   -7.31790e+06    1.50219e+06   -5.81571e+06    4.15010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09802e+02   -2.24489e+02   -1.51460e+01    6.05716e-06


DD  step 29239999  vol min/aver 0.707  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       29240000    58480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32521e+04    1.23717e+05    8.23364e+04    7.39424e+03   -2.32129e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59312e+04    7.33370e+05    1.13449e+06   -7.82311e+04   -9.42986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29650e+04   -7.31785e+06    1.49950e+06   -5.81835e+06    4.15193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09247e+02   -2.24862e+02   -1.95037e+01    6.02623e-06


DD  step 29244999  vol min/aver 0.700  load imb.: force  2.5%  pme mesh/force 0.551
           Step           Time
       29245000    58490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39330e+04    1.24283e+05    8.22061e+04    7.33741e+03   -2.30785e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52385e+04    7.32833e+05    1.13509e+06   -7.82273e+04   -9.42332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30005e+04   -7.31070e+06    1.50566e+06   -5.80504e+06    4.15356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10518e+02   -2.24840e+02    1.19216e+01    6.01250e-06


DD  step 29249999  vol min/aver 0.712  load imb.: force  3.4%  pme mesh/force 0.567
           Step           Time
       29250000    58500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34373e+04    1.24294e+05    8.23489e+04    7.51010e+03   -2.31558e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57321e+04    7.33248e+05    1.13575e+06   -7.81334e+04   -9.42755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30095e+04   -7.31351e+06    1.50374e+06   -5.80977e+06    4.15530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10122e+02   -2.24301e+02   -7.06342e+00    6.02285e-06


DD  step 29254999  vol min/aver 0.723  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       29255000    58510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31973e+04    1.23515e+05    8.19149e+04    7.31465e+03   -2.29752e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54398e+04    7.33595e+05    1.13653e+06   -7.81541e+04   -9.42951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28448e+04   -7.31629e+06    1.50340e+06   -5.81290e+06    4.15687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10051e+02   -2.24420e+02    1.36334e+00    6.02560e-06


DD  step 29259999  vol min/aver 0.729  load imb.: force  2.6%  pme mesh/force 0.549
           Step           Time
       29260000    58520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35534e+04    1.24345e+05    8.20115e+04    7.37958e+03   -2.28579e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53688e+04    7.33845e+05    1.13119e+06   -7.81197e+04   -9.42119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33904e+04   -7.31108e+06    1.50084e+06   -5.81023e+06    4.15868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09526e+02   -2.24223e+02   -3.34715e+01    6.02534e-06


DD  step 29264999  vol min/aver 0.733  load imb.: force  3.3%  pme mesh/force 0.559
           Step           Time
       29265000    58530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33817e+04    1.23575e+05    8.23851e+04    7.42582e+03   -2.32990e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55207e+04    7.34247e+05    1.14294e+06   -7.82201e+04   -9.43874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29754e+04   -7.31781e+06    1.50444e+06   -5.81337e+06    4.16026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10267e+02   -2.24799e+02    5.60411e+01    5.96388e-06


DD  step 29269999  vol min/aver 0.702  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       29270000    58540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34455e+04    1.24523e+05    8.23493e+04    7.55957e+03   -2.30485e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54985e+04    7.33001e+05    1.13739e+06   -7.81705e+04   -9.43250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32406e+04   -7.31671e+06    1.50369e+06   -5.81302e+06    4.16201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10111e+02   -2.24514e+02    6.54019e+00    6.00556e-06


DD  step 29274999  vol min/aver 0.724  load imb.: force  3.9%  pme mesh/force 0.562
           Step           Time
       29275000    58550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37158e+04    1.21970e+05    8.26977e+04    7.53620e+03   -2.29793e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54938e+04    7.34729e+05    1.13724e+06   -7.82192e+04   -9.42895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34944e+04   -7.31328e+06    1.50350e+06   -5.80978e+06    4.16360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10073e+02   -2.24793e+02   -9.75114e+00    5.99452e-06


DD  step 29279999  vol min/aver 0.730  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       29280000    58560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29744e+04    1.22773e+05    8.22242e+04    7.30199e+03   -2.30981e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55777e+04    7.35827e+05    1.13286e+06   -7.81068e+04   -9.42756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29598e+04   -7.31627e+06    1.50025e+06   -5.81602e+06    4.16540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09403e+02   -2.24149e+02   -4.91208e+01    6.02353e-06


DD  step 29284999  vol min/aver 0.712  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       29285000    58570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32308e+04    1.22904e+05    8.21935e+04    7.58608e+03   -2.30902e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56938e+04    7.33152e+05    1.13476e+06   -7.81594e+04   -9.42347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34695e+04   -7.31173e+06    1.49974e+06   -5.81199e+06    4.16709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09297e+02   -2.24450e+02   -2.36847e-01    5.97847e-06


DD  step 29289999  vol min/aver 0.721  load imb.: force  3.5%  pme mesh/force 0.557
           Step           Time
       29290000    58580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33494e+04    1.23948e+05    8.21549e+04    7.42647e+03   -2.29402e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57871e+04    7.33737e+05    1.13257e+06   -7.82368e+04   -9.42247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33538e+04   -7.31132e+06    1.50681e+06   -5.80451e+06    4.16886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10756e+02   -2.24895e+02    9.27960e+00    6.01394e-06


DD  step 29294999  vol min/aver 0.731  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       29295000    58590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31112e+04    1.22778e+05    8.26256e+04    7.47669e+03   -2.29041e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56973e+04    7.34360e+05    1.13788e+06   -7.82924e+04   -9.43721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28319e+04   -7.32165e+06    1.50361e+06   -5.81804e+06    4.17052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10095e+02   -2.25214e+02    2.27944e+01    6.01150e-06


DD  step 29299999  vol min/aver 0.716  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       29300000    58600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33708e+04    1.23418e+05    8.23207e+04    7.34069e+03   -2.30057e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53864e+04    7.33310e+05    1.13416e+06   -7.81965e+04   -9.42801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31011e+04   -7.31681e+06    1.50237e+06   -5.81443e+06    4.17226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09841e+02   -2.24663e+02    1.17852e+01    6.00904e-06


DD  step 29304999  vol min/aver 0.722  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       29305000    58610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39900e+04    1.23064e+05    8.23857e+04    7.38178e+03   -2.30668e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55165e+04    7.34047e+05    1.13910e+06   -7.82356e+04   -9.43469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28928e+04   -7.31761e+06    1.50147e+06   -5.81614e+06    4.17406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09655e+02   -2.24888e+02   -1.55728e+01    6.04039e-06


DD  step 29309999  vol min/aver 0.715  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       29310000    58620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36014e+04    1.23394e+05    8.23593e+04    7.38779e+03   -2.32107e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55887e+04    7.33566e+05    1.14019e+06   -7.82977e+04   -9.43622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32456e+04   -7.31840e+06    1.50317e+06   -5.81522e+06    4.17572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10005e+02   -2.25244e+02    3.44993e+01    6.08908e-06


DD  step 29314999  vol min/aver 0.730  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       29315000    58630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38498e+04    1.22791e+05    8.25881e+04    7.51283e+03   -2.31164e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56623e+04    7.32885e+05    1.13602e+06   -7.81834e+04   -9.43343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28682e+04   -7.32056e+06    1.50884e+06   -5.81172e+06    4.17742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11175e+02   -2.24588e+02   -2.40390e+01    6.06713e-06


DD  step 29319999  vol min/aver 0.726  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       29320000    58640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41228e+04    1.23754e+05    8.27652e+04    7.59994e+03   -2.33093e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53000e+04    7.33553e+05    1.13080e+06   -7.82572e+04   -9.42183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28514e+04   -7.31265e+06    1.50430e+06   -5.80835e+06    4.17924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10238e+02   -2.25012e+02   -3.31896e+01    6.03021e-06


DD  step 29324999  vol min/aver 0.726  load imb.: force  3.2%  pme mesh/force 0.547
           Step           Time
       29325000    58650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40166e+04    1.22815e+05    8.21253e+04    7.64927e+03   -2.31088e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56456e+04    7.33248e+05    1.13894e+06   -7.82270e+04   -9.43101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30477e+04   -7.31486e+06    1.50128e+06   -5.81358e+06    4.18089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09615e+02   -2.24838e+02    2.42625e+01    6.04448e-06


DD  step 29329999  vol min/aver 0.723  load imb.: force  2.1%  pme mesh/force 0.551
           Step           Time
       29330000    58660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32408e+04    1.22576e+05    8.24829e+04    7.36223e+03   -2.31201e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53807e+04    7.34283e+05    1.14247e+06   -7.81792e+04   -9.43825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27056e+04   -7.31906e+06    1.50078e+06   -5.81828e+06    4.18261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09511e+02   -2.24564e+02    1.72553e+01    6.08057e-06


DD  step 29334999  vol min/aver 0.713  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       29335000    58670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35113e+04    1.22509e+05    8.22021e+04    7.28140e+03   -2.31771e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58555e+04    7.34267e+05    1.13564e+06   -7.82124e+04   -9.43050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29029e+04   -7.31772e+06    1.50604e+06   -5.81168e+06    4.18420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10598e+02   -2.24754e+02    3.51972e+01    6.03624e-06


DD  step 29339999  vol min/aver 0.715  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       29340000    58680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39725e+04    1.24257e+05    8.24834e+04    7.44866e+03   -2.32584e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52472e+04    7.32534e+05    1.13500e+06   -7.82165e+04   -9.42736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33959e+04   -7.31449e+06    1.50335e+06   -5.81114e+06    4.18597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10042e+02   -2.24778e+02   -1.69931e+01    6.11812e-06

Writing checkpoint, step 29340250 at Mon Jan 16 02:32:32 2023



DD  step 29344999  vol min/aver 0.720  load imb.: force  3.3%  pme mesh/force 0.582
           Step           Time
       29345000    58690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35552e+04    1.24021e+05    8.21270e+04    7.44272e+03   -2.32831e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55731e+04    7.33615e+05    1.13038e+06   -7.82340e+04   -9.42203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28854e+04   -7.31395e+06    1.50324e+06   -5.81071e+06    4.18767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10019e+02   -2.24878e+02   -2.78982e+01    6.07697e-06


DD  step 29349999  vol min/aver 0.720  load imb.: force  4.2%  pme mesh/force 0.579
           Step           Time
       29350000    58700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31985e+04    1.22459e+05    8.28553e+04    7.35606e+03   -2.34400e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57359e+04    7.33781e+05    1.13489e+06   -7.81931e+04   -9.42911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33478e+04   -7.31712e+06    1.50158e+06   -5.81554e+06    4.18934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09676e+02   -2.24644e+02    2.14709e+01    6.15506e-06


DD  step 29354999  vol min/aver 0.735  load imb.: force  3.6%  pme mesh/force 0.601
           Step           Time
       29355000    58710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38230e+04    1.22246e+05    8.23921e+04    7.27821e+03   -2.32919e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55127e+04    7.34996e+05    1.13534e+06   -7.82432e+04   -9.43110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29064e+04   -7.31814e+06    1.49761e+06   -5.82053e+06    4.19112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08858e+02   -2.24931e+02    2.01601e+01    6.05774e-06


DD  step 29359999  vol min/aver 0.705  load imb.: force  3.2%  pme mesh/force 0.552
           Step           Time
       29360000    58720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37180e+04    1.23945e+05    8.22581e+04    7.42356e+03   -2.30344e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55274e+04    7.33918e+05    1.13578e+06   -7.81641e+04   -9.42733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32876e+04   -7.31267e+06    1.50371e+06   -5.80896e+06    4.19273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10116e+02   -2.24477e+02   -3.37771e+01    6.10705e-06


DD  step 29364999  vol min/aver 0.718  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       29365000    58730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31785e+04    1.24202e+05    8.24911e+04    7.40838e+03   -2.28832e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54913e+04    7.33220e+05    1.13367e+06   -7.81114e+04   -9.42394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30250e+04   -7.31225e+06    1.50043e+06   -5.81181e+06    4.19449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09440e+02   -2.24175e+02   -5.55434e+01    6.08485e-06


DD  step 29369999  vol min/aver 0.721  load imb.: force  3.2%  pme mesh/force 0.558
           Step           Time
       29370000    58740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37118e+04    1.22972e+05    8.24205e+04    7.32349e+03   -2.30184e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55200e+04    7.34305e+05    1.13560e+06   -7.80362e+04   -9.42989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32860e+04   -7.31581e+06    1.50292e+06   -5.81290e+06    4.19610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09952e+02   -2.23744e+02   -5.87943e+01    6.18618e-06


DD  step 29374999  vol min/aver 0.711  load imb.: force  3.3%  pme mesh/force 0.556
           Step           Time
       29375000    58750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37286e+04    1.22886e+05    8.28865e+04    7.39158e+03   -2.30682e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56524e+04    7.34580e+05    1.13587e+06   -7.81395e+04   -9.42665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27422e+04   -7.31212e+06    1.50553e+06   -5.80660e+06    4.19785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10491e+02   -2.24336e+02   -8.36960e-01    6.09616e-06


DD  step 29379999  vol min/aver 0.724  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       29380000    58760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28289e+04    1.23715e+05    8.26199e+04    7.37681e+03   -2.30273e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54246e+04    7.34245e+05    1.13498e+06   -7.81215e+04   -9.42791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35606e+04   -7.31431e+06    1.50365e+06   -5.81066e+06    4.19954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10104e+02   -2.24233e+02    6.82457e+00    6.10513e-06


DD  step 29384999  vol min/aver 0.719  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       29385000    58770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36062e+04    1.23586e+05    8.24353e+04    7.49060e+03   -2.29378e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54086e+04    7.34294e+05    1.14319e+06   -7.81796e+04   -9.43865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33909e+04   -7.31636e+06    1.50486e+06   -5.81151e+06    4.20137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10353e+02   -2.24566e+02    5.27040e+01    6.04164e-06


DD  step 29389999  vol min/aver 0.726  load imb.: force  3.5%  pme mesh/force 0.558
           Step           Time
       29390000    58780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38617e+04    1.22855e+05    8.27039e+04    7.43443e+03   -2.33739e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57393e+04    7.33444e+05    1.13824e+06   -7.81983e+04   -9.43201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28665e+04   -7.31644e+06    1.50444e+06   -5.81200e+06    4.20302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10268e+02   -2.24674e+02   -7.57840e+00    6.11895e-06


DD  step 29394999  vol min/aver 0.725  load imb.: force  3.4%  pme mesh/force 0.570
           Step           Time
       29395000    58790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33809e+04    1.23109e+05    8.27748e+04    7.39665e+03   -2.29060e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55180e+04    7.34810e+05    1.13690e+06   -7.81001e+04   -9.43147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31899e+04   -7.31540e+06    1.50329e+06   -5.81212e+06    4.20468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10029e+02   -2.24110e+02   -2.10507e+01    6.14503e-06


DD  step 29399999  vol min/aver 0.711  load imb.: force  2.9%  pme mesh/force 0.551
           Step           Time
       29400000    58800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29121e+04    1.23151e+05    8.28884e+04    7.51505e+03   -2.30485e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54285e+04    7.34217e+05    1.13577e+06   -7.82394e+04   -9.43354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29049e+04   -7.32004e+06    1.49932e+06   -5.82072e+06    4.20641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09210e+02   -2.24910e+02    2.38227e+01    6.10229e-06


DD  step 29404999  vol min/aver 0.740  load imb.: force  3.7%  pme mesh/force 0.554
           Step           Time
       29405000    58810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33937e+04    1.22690e+05    8.24902e+04    7.42830e+03   -2.31965e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56924e+04    7.34830e+05    1.14209e+06   -7.81912e+04   -9.44364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31889e+04   -7.32322e+06    1.50004e+06   -5.82318e+06    4.20812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09359e+02   -2.24633e+02    2.16270e+01    6.03156e-06


DD  step 29409999  vol min/aver 0.714  load imb.: force  2.5%  pme mesh/force 0.545
           Step           Time
       29410000    58820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29595e+04    1.23896e+05    8.18453e+04    7.32607e+03   -2.30252e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57617e+04    7.35608e+05    1.13479e+06   -7.80715e+04   -9.42764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32240e+04   -7.31333e+06    1.50660e+06   -5.80673e+06    4.20977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10712e+02   -2.23947e+02    3.65166e+00    6.04554e-06


DD  step 29414999  vol min/aver 0.728  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       29415000    58830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33205e+04    1.23991e+05    8.23975e+04    7.54108e+03   -2.34462e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55379e+04    7.35303e+05    1.13326e+06   -7.81485e+04   -9.42825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28631e+04   -7.31563e+06    1.50234e+06   -5.81329e+06    4.21157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09835e+02   -2.24387e+02   -9.93918e+00    6.11898e-06


DD  step 29419999  vol min/aver 0.733  load imb.: force  3.3%  pme mesh/force 0.567
           Step           Time
       29420000    58840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36405e+04    1.22332e+05    8.27390e+04    7.47021e+03   -2.35166e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59002e+04    7.33765e+05    1.13227e+06   -7.82049e+04   -9.42416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31202e+04   -7.31464e+06    1.50036e+06   -5.81428e+06    4.21332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09426e+02   -2.24711e+02   -2.13971e+01    6.09848e-06


DD  step 29424999  vol min/aver 0.724  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       29425000    58850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38682e+04    1.23984e+05    8.22404e+04    7.29794e+03   -2.31416e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53887e+04    7.34254e+05    1.14090e+06   -7.82461e+04   -9.43913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34026e+04   -7.31918e+06    1.50529e+06   -5.81389e+06    4.21514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10443e+02   -2.24948e+02    3.29429e+01    6.07848e-06


DD  step 29429999  vol min/aver 0.724  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       29430000    58860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34858e+04    1.23721e+05    8.25586e+04    7.44865e+03   -2.30865e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55767e+04    7.35437e+05    1.13287e+06   -7.81202e+04   -9.42755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30641e+04   -7.31460e+06    1.50527e+06   -5.80933e+06    4.21675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10438e+02   -2.24225e+02   -2.37744e+01    6.04315e-06


DD  step 29434999  vol min/aver 0.708  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       29435000    58870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31910e+04    1.22537e+05    8.27738e+04    7.32691e+03   -2.31087e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55737e+04    7.35016e+05    1.13429e+06   -7.81419e+04   -9.42490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31583e+04   -7.31228e+06    1.50208e+06   -5.81020e+06    4.21835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09780e+02   -2.24350e+02   -8.70670e+00    6.07313e-06


DD  step 29439999  vol min/aver 0.693  load imb.: force  3.5%  pme mesh/force 0.552
           Step           Time
       29440000    58880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35249e+04    1.22802e+05    8.24714e+04    7.42029e+03   -2.30728e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55149e+04    7.33433e+05    1.13786e+06   -7.82466e+04   -9.43847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27771e+04   -7.32398e+06    1.50528e+06   -5.81870e+06    4.22010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10441e+02   -2.24951e+02   -4.36780e+00    6.12174e-06


DD  step 29444999  vol min/aver 0.705  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       29445000    58890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36333e+04    1.23232e+05    8.22779e+04    7.47887e+03   -2.31077e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53162e+04    7.34244e+05    1.13710e+06   -7.81909e+04   -9.43294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30432e+04   -7.31791e+06    1.50319e+06   -5.81472e+06    4.22181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10010e+02   -2.24631e+02   -1.12457e+01    6.06809e-06


DD  step 29449999  vol min/aver 0.727  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       29450000    58900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30928e+04    1.23453e+05    8.20186e+04    7.40069e+03   -2.30115e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54214e+04    7.34895e+05    1.14242e+06   -7.81940e+04   -9.44014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27526e+04   -7.31989e+06    1.50379e+06   -5.81610e+06    4.22354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10133e+02   -2.24649e+02    3.74386e+01    5.96225e-06


DD  step 29454999  vol min/aver 0.717  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       29455000    58910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32377e+04    1.23033e+05    8.24025e+04    7.44740e+03   -2.29304e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55999e+04    7.35150e+05    1.13291e+06   -7.80875e+04   -9.42573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34656e+04   -7.31350e+06    1.50614e+06   -5.80736e+06    4.22521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10618e+02   -2.24038e+02   -3.08153e+01    6.10391e-06


DD  step 29459999  vol min/aver 0.732  load imb.: force  3.4%  pme mesh/force 0.561
           Step           Time
       29460000    58920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34507e+04    1.23319e+05    8.27714e+04    7.34600e+03   -2.28996e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55257e+04    7.34783e+05    1.13500e+06   -7.81175e+04   -9.42672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32558e+04   -7.31229e+06    1.50170e+06   -5.81058e+06    4.22702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09702e+02   -2.24210e+02   -4.00916e+01    6.08289e-06


DD  step 29464999  vol min/aver 0.736  load imb.: force  3.3%  pme mesh/force 0.554
           Step           Time
       29465000    58930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37265e+04    1.23371e+05    8.26094e+04    7.25367e+03   -2.29560e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59396e+04    7.34016e+05    1.13998e+06   -7.81905e+04   -9.43675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27128e+04   -7.31829e+06    1.50704e+06   -5.81125e+06    4.22865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10804e+02   -2.24629e+02    6.71662e+01    6.08954e-06


DD  step 29469999  vol min/aver 0.715  load imb.: force  3.1%  pme mesh/force 0.551
           Step           Time
       29470000    58940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34661e+04    1.23956e+05    8.26012e+04    7.23425e+03   -2.33606e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56963e+04    7.33502e+05    1.13855e+06   -7.82973e+04   -9.43350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35329e+04   -7.31662e+06    1.50541e+06   -5.81120e+06    4.23037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10468e+02   -2.25242e+02    5.06173e+01    6.16994e-06


DD  step 29474999  vol min/aver 0.714  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       29475000    58950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30493e+04    1.23636e+05    8.24615e+04    7.47397e+03   -2.33202e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56282e+04    7.34025e+05    1.13538e+06   -7.82116e+04   -9.42739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32198e+04   -7.31405e+06    1.50370e+06   -5.81035e+06    4.23204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10115e+02   -2.24750e+02    1.97001e+01    6.14752e-06

Writing checkpoint, step 29476200 at Mon Jan 16 02:47:33 2023



DD  step 29479999  vol min/aver 0.708  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       29480000    58960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35944e+04    1.23421e+05    8.24428e+04    7.61471e+03   -2.31686e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55860e+04    7.34290e+05    1.13752e+06   -7.83106e+04   -9.43424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29457e+04   -7.31831e+06    1.50204e+06   -5.81627e+06    4.23378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09771e+02   -2.25319e+02    4.29628e+01    6.07954e-06


DD  step 29484999  vol min/aver 0.716  load imb.: force  2.9%  pme mesh/force 0.548
           Step           Time
       29485000    58970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38278e+04    1.22799e+05    8.23752e+04    7.57069e+03   -2.28519e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54300e+04    7.34608e+05    1.13846e+06   -7.83443e+04   -9.43682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32957e+04   -7.31964e+06    1.50408e+06   -5.81556e+06    4.23546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10192e+02   -2.25512e+02   -7.40005e+00    6.06949e-06


DD  step 29489999  vol min/aver 0.719  load imb.: force  3.1%  pme mesh/force 0.555
           Step           Time
       29490000    58980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34182e+04    1.23229e+05    8.25835e+04    7.49138e+03   -2.30507e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57303e+04    7.34356e+05    1.13671e+06   -7.82208e+04   -9.43203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29516e+04   -7.31683e+06    1.50527e+06   -5.81156e+06    4.23720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10438e+02   -2.24803e+02    1.57752e+01    6.04719e-06


DD  step 29494999  vol min/aver 0.732  load imb.: force  3.5%  pme mesh/force 0.568
           Step           Time
       29495000    58990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34577e+04    1.23105e+05    8.25664e+04    7.40254e+03   -2.27863e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58578e+04    7.34462e+05    1.13736e+06   -7.81833e+04   -9.43404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29511e+04   -7.31785e+06    1.50473e+06   -5.81313e+06    4.23889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10326e+02   -2.24588e+02   -5.37924e+00    6.04796e-06


DD  step 29499999  vol min/aver 0.722  load imb.: force  3.4%  pme mesh/force 0.562
           Step           Time
       29500000    59000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36117e+04    1.22961e+05    8.25164e+04    7.31459e+03   -2.27933e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59035e+04    7.34562e+05    1.13884e+06   -7.83285e+04   -9.43296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29819e+04   -7.31538e+06    1.50562e+06   -5.80976e+06    4.24064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10511e+02   -2.25421e+02    1.00837e+02    6.05873e-06


DD  step 29504999  vol min/aver 0.702  load imb.: force  2.7%  pme mesh/force 0.574
           Step           Time
       29505000    59010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35284e+04    1.23661e+05    8.28235e+04    7.43747e+03   -2.29643e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54118e+04    7.34765e+05    1.13631e+06   -7.81437e+04   -9.43152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30682e+04   -7.31562e+06    1.50331e+06   -5.81231e+06    4.24236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10035e+02   -2.24360e+02   -3.98527e+01    6.02974e-06


DD  step 29509999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       29510000    59020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37109e+04    1.24139e+05    8.25346e+04    7.45056e+03   -2.30659e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53843e+04    7.34192e+05    1.13788e+06   -7.81964e+04   -9.43068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31410e+04   -7.31351e+06    1.50360e+06   -5.80991e+06    4.24405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10095e+02   -2.24663e+02   -3.74136e+00    6.10128e-06


DD  step 29514999  vol min/aver 0.716  load imb.: force  2.3%  pme mesh/force 0.551
           Step           Time
       29515000    59030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35836e+04    1.23032e+05    8.24945e+04    7.39084e+03   -2.30007e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56151e+04    7.33325e+05    1.13991e+06   -7.81533e+04   -9.43415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29268e+04   -7.31702e+06    1.49947e+06   -5.81755e+06    4.24576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09242e+02   -2.24415e+02    4.05715e+01    6.00361e-06


DD  step 29519999  vol min/aver 0.707  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       29520000    59040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35643e+04    1.22526e+05    8.20508e+04    7.34677e+03   -2.29001e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54918e+04    7.35266e+05    1.13530e+06   -7.81595e+04   -9.43307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29918e+04   -7.31960e+06    1.50001e+06   -5.81959e+06    4.24737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09354e+02   -2.24451e+02   -1.01837e+01    6.10008e-06


DD  step 29524999  vol min/aver 0.723  load imb.: force  2.1%  pme mesh/force 0.552
           Step           Time
       29525000    59050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34882e+04    1.22706e+05    8.22067e+04    7.56154e+03   -2.31897e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55806e+04    7.34410e+05    1.13290e+06   -7.82211e+04   -9.42624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32932e+04   -7.31551e+06    1.49900e+06   -5.81651e+06    4.24908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09146e+02   -2.24804e+02   -3.75950e+01    6.06415e-06


DD  step 29529999  vol min/aver 0.705  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       29530000    59060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33549e+04    1.22346e+05    8.29430e+04    7.46157e+03   -2.30026e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55839e+04    7.34891e+05    1.13532e+06   -7.80723e+04   -9.43083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31454e+04   -7.31686e+06    1.50402e+06   -5.81284e+06    4.25079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10180e+02   -2.23951e+02   -2.59848e+01    6.10909e-06


DD  step 29534999  vol min/aver 0.719  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       29535000    59070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35107e+04    1.22895e+05    8.26376e+04    7.69939e+03   -2.36072e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53725e+04    7.34691e+05    1.13152e+06   -7.82162e+04   -9.42334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34388e+04   -7.31340e+06    1.50408e+06   -5.80931e+06    4.25242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10194e+02   -2.24776e+02   -5.33246e+01    6.06572e-06


DD  step 29539999  vol min/aver 0.718  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       29540000    59080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33540e+04    1.23239e+05    8.23950e+04    7.52879e+03   -2.34065e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52208e+04    7.34419e+05    1.13610e+06   -7.81356e+04   -9.42977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32970e+04   -7.31576e+06    1.50477e+06   -5.81099e+06    4.25417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10335e+02   -2.24314e+02   -5.29190e+01    6.06216e-06


DD  step 29544999  vol min/aver 0.715  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       29545000    59090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33190e+04    1.22915e+05    8.20188e+04    7.34310e+03   -2.32645e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53718e+04    7.34063e+05    1.13332e+06   -7.81603e+04   -9.42917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31735e+04   -7.31908e+06    1.50398e+06   -5.81510e+06    4.25584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10171e+02   -2.24456e+02   -4.94391e+01    6.05138e-06


DD  step 29549999  vol min/aver 0.710  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       29550000    59100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31847e+04    1.23083e+05    8.19943e+04    7.20519e+03   -2.31597e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56708e+04    7.34478e+05    1.13557e+06   -7.81882e+04   -9.43039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30112e+04   -7.31754e+06    1.50322e+06   -5.81432e+06    4.25772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10015e+02   -2.24616e+02   -1.12000e+01    6.09226e-06


DD  step 29554999  vol min/aver 0.707  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       29555000    59110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39684e+04    1.23601e+05    8.20924e+04    7.31850e+03   -2.31889e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56862e+04    7.34307e+05    1.13471e+06   -7.81787e+04   -9.42815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30234e+04   -7.31481e+06    1.50069e+06   -5.81412e+06    4.25949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09494e+02   -2.24561e+02    1.56142e+01    6.08634e-06


DD  step 29559999  vol min/aver 0.718  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       29560000    59120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32363e+04    1.23881e+05    8.24237e+04    7.26362e+03   -2.29198e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54244e+04    7.34639e+05    1.13995e+06   -7.81388e+04   -9.43669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28007e+04   -7.31812e+06    1.50489e+06   -5.81323e+06    4.26110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10360e+02   -2.24332e+02   -4.01341e+00    6.05180e-06


DD  step 29564999  vol min/aver 0.717  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       29565000    59130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38419e+04    1.22563e+05    8.24424e+04    7.47664e+03   -2.30382e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54949e+04    7.33498e+05    1.13293e+06   -7.81210e+04   -9.42291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32298e+04   -7.31259e+06    1.50485e+06   -5.80774e+06    4.26273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10352e+02   -2.24230e+02   -4.28801e+01    6.08220e-06


DD  step 29569999  vol min/aver 0.712  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       29570000    59140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29427e+04    1.23024e+05    8.22543e+04    7.38768e+03   -2.29187e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57554e+04    7.34233e+05    1.13770e+06   -7.82242e+04   -9.43334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31996e+04   -7.31798e+06    1.49993e+06   -5.81805e+06    4.26446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09337e+02   -2.24822e+02    6.23700e+00    6.05169e-06


DD  step 29574999  vol min/aver 0.700  load imb.: force  2.1%  pme mesh/force 0.545
           Step           Time
       29575000    59150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35356e+04    1.24160e+05    8.18245e+04    7.38256e+03   -2.30103e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51041e+04    7.34134e+05    1.13395e+06   -7.80871e+04   -9.42503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32954e+04   -7.31274e+06    1.49967e+06   -5.81307e+06    4.26622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09284e+02   -2.24036e+02   -2.59486e+01    6.02964e-06


DD  step 29579999  vol min/aver 0.716  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       29580000    59160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36634e+04    1.23863e+05    8.23861e+04    7.55501e+03   -2.28976e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52861e+04    7.34069e+05    1.13727e+06   -7.81599e+04   -9.43196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29760e+04   -7.31595e+06    1.50775e+06   -5.80820e+06    4.26784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10949e+02   -2.24453e+02   -1.91595e+01    6.08924e-06


DD  step 29584999  vol min/aver 0.715  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       29585000    59170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36250e+04    1.23265e+05    8.20832e+04    7.53777e+03   -2.27666e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53503e+04    7.34294e+05    1.13290e+06   -7.82290e+04   -9.42356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33217e+04   -7.31218e+06    1.50373e+06   -5.80845e+06    4.26961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10121e+02   -2.24850e+02    6.75552e-01    6.00087e-06


DD  step 29589999  vol min/aver 0.708  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       29590000    59180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33113e+04    1.22835e+05    8.22789e+04    7.37968e+03   -2.29386e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54665e+04    7.34047e+05    1.14180e+06   -7.82139e+04   -9.44115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31858e+04   -7.32200e+06    1.50073e+06   -5.82127e+06    4.27138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09502e+02   -2.24763e+02    2.20535e+01    6.06257e-06


DD  step 29594999  vol min/aver 0.717  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       29595000    59190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31768e+04    1.22918e+05    8.27863e+04    7.64498e+03   -2.29666e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57341e+04    7.34480e+05    1.13331e+06   -7.82888e+04   -9.42738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30351e+04   -7.31556e+06    1.50035e+06   -5.81520e+06    4.27303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09424e+02   -2.25193e+02    3.01104e+01    6.05354e-06


DD  step 29599999  vol min/aver 0.713  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       29600000    59200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31940e+04    1.23337e+05    8.23248e+04    7.26991e+03   -2.32115e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57329e+04    7.34159e+05    1.13426e+06   -7.82603e+04   -9.43189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30344e+04   -7.32005e+06    1.50356e+06   -5.81649e+06    4.27477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10086e+02   -2.25029e+02   -4.49564e+00    6.03207e-06


DD  step 29604999  vol min/aver 0.692  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       29605000    59210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36132e+04    1.23490e+05    8.23254e+04    7.39483e+03   -2.30535e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55586e+04    7.34961e+05    1.13481e+06   -7.81458e+04   -9.42579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32574e+04   -7.31158e+06    1.50628e+06   -5.80530e+06    4.27645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10647e+02   -2.24372e+02   -2.37208e+01    6.10093e-06


DD  step 29609999  vol min/aver 0.706  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       29610000    59220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32775e+04    1.23948e+05    8.24810e+04    7.52522e+03   -2.34016e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52698e+04    7.32997e+05    1.13309e+06   -7.82565e+04   -9.42709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29300e+04   -7.31723e+06    1.50549e+06   -5.81174e+06    4.27804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10483e+02   -2.25008e+02   -2.05952e+00    6.08510e-06

Writing checkpoint, step 29612100 at Mon Jan 16 03:02:32 2023



DD  step 29614999  vol min/aver 0.716  load imb.: force  3.4%  pme mesh/force 0.568
           Step           Time
       29615000    59230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33726e+04    1.22796e+05    8.23284e+04    7.37507e+03   -2.28784e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55312e+04    7.34710e+05    1.14060e+06   -7.82114e+04   -9.43591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32404e+04   -7.31704e+06    1.50286e+06   -5.81418e+06    4.27978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09942e+02   -2.24749e+02    8.10991e+01    6.07187e-06


DD  step 29619999  vol min/aver 0.728  load imb.: force  2.8%  pme mesh/force 0.587
           Step           Time
       29620000    59240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41637e+04    1.22879e+05    8.25252e+04    7.18819e+03   -2.33488e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54551e+04    7.33452e+05    1.13697e+06   -7.81990e+04   -9.42718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30461e+04   -7.31305e+06    1.50234e+06   -5.81072e+06    4.28145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09833e+02   -2.24677e+02   -2.11451e+01    6.12892e-06


DD  step 29624999  vol min/aver 0.739  load imb.: force  3.3%  pme mesh/force 0.581
           Step           Time
       29625000    59250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33839e+04    1.23510e+05    8.26745e+04    7.48235e+03   -2.35466e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52914e+04    7.33358e+05    1.13452e+06   -7.82449e+04   -9.43218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29627e+04   -7.32079e+06    1.50420e+06   -5.81659e+06    4.28315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10217e+02   -2.24941e+02   -7.82424e+01    6.02771e-06


DD  step 29629999  vol min/aver 0.714  load imb.: force  3.3%  pme mesh/force 0.575
           Step           Time
       29630000    59260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36897e+04    1.22863e+05    8.21302e+04    7.45886e+03   -2.32450e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55440e+04    7.32865e+05    1.14130e+06   -7.82425e+04   -9.43670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28091e+04   -7.31953e+06    1.50547e+06   -5.81406e+06    4.28484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10479e+02   -2.24927e+02    3.00197e+01    6.04732e-06


DD  step 29634999  vol min/aver 0.723  load imb.: force  4.1%  pme mesh/force 0.583
           Step           Time
       29635000    59270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34226e+04    1.22216e+05    8.26239e+04    7.28463e+03   -2.34514e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55803e+04    7.34077e+05    1.13271e+06   -7.81732e+04   -9.42794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34063e+04   -7.31824e+06    1.49982e+06   -5.81843e+06    4.28658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09313e+02   -2.24530e+02   -3.88088e+01    6.07313e-06


DD  step 29639999  vol min/aver 0.721  load imb.: force  3.9%  pme mesh/force 0.549
           Step           Time
       29640000    59280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35209e+04    1.23917e+05    8.24891e+04    7.34359e+03   -2.34891e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54603e+04    7.34267e+05    1.13583e+06   -7.80962e+04   -9.42574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31769e+04   -7.31133e+06    1.50454e+06   -5.80679e+06    4.28836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10288e+02   -2.24088e+02    1.04303e+01    5.99113e-06


DD  step 29644999  vol min/aver 0.721  load imb.: force  2.4%  pme mesh/force 0.573
           Step           Time
       29645000    59290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30949e+04    1.23093e+05    8.26346e+04    7.49383e+03   -2.32259e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53471e+04    7.33410e+05    1.13986e+06   -7.81963e+04   -9.43448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28849e+04   -7.31808e+06    1.50447e+06   -5.81362e+06    4.28998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10273e+02   -2.24662e+02    5.19940e+01    6.07332e-06


DD  step 29649999  vol min/aver 0.725  load imb.: force  3.9%  pme mesh/force 0.565
           Step           Time
       29650000    59300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34458e+04    1.23073e+05    8.23412e+04    7.44856e+03   -2.29468e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55812e+04    7.34720e+05    1.14246e+06   -7.82584e+04   -9.44015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29030e+04   -7.31939e+06    1.50300e+06   -5.81639e+06    4.29169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09970e+02   -2.25018e+02    1.01017e+02    6.04519e-06


DD  step 29654999  vol min/aver 0.722  load imb.: force  2.2%  pme mesh/force 0.546
           Step           Time
       29655000    59310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33831e+04    1.23356e+05    8.24685e+04    7.52002e+03   -2.31999e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56017e+04    7.33562e+05    1.13826e+06   -7.81085e+04   -9.43008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28959e+04   -7.31434e+06    1.50710e+06   -5.80724e+06    4.29334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10816e+02   -2.24158e+02    2.71195e+01    6.16680e-06


DD  step 29659999  vol min/aver 0.714  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       29660000    59320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28933e+04    1.23781e+05    8.24720e+04    7.53569e+03   -2.33933e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56153e+04    7.32948e+05    1.13832e+06   -7.82494e+04   -9.43411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27674e+04   -7.31942e+06    1.50206e+06   -5.81736e+06    4.29507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09777e+02   -2.24967e+02   -2.91444e+00    6.11246e-06


DD  step 29664999  vol min/aver 0.692  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       29665000    59330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37714e+04    1.22406e+05    8.28383e+04    7.46553e+03   -2.33286e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56207e+04    7.33216e+05    1.13989e+06   -7.81791e+04   -9.43515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29933e+04   -7.31846e+06    1.50026e+06   -5.81820e+06    4.29674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09404e+02   -2.24563e+02    2.22419e+01    6.11689e-06


DD  step 29669999  vol min/aver 0.707  load imb.: force  3.3%  pme mesh/force 0.557
           Step           Time
       29670000    59340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29727e+04    1.22577e+05    8.28849e+04    7.15329e+03   -2.31432e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55951e+04    7.34063e+05    1.13138e+06   -7.81393e+04   -9.42186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29481e+04   -7.31356e+06    1.50057e+06   -5.81300e+06    4.29836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09469e+02   -2.24335e+02   -4.60311e+01    6.07006e-06


DD  step 29674999  vol min/aver 0.723  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       29675000    59350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33761e+04    1.23117e+05    8.27135e+04    7.50430e+03   -2.34424e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59162e+04    7.34182e+05    1.13719e+06   -7.81227e+04   -9.43067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31507e+04   -7.31509e+06    1.50298e+06   -5.81211e+06    4.30015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09966e+02   -2.24240e+02   -5.04196e-01    6.04995e-06


DD  step 29679999  vol min/aver 0.725  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       29680000    59360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32703e+04    1.22860e+05    8.27243e+04    7.59801e+03   -2.33690e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56391e+04    7.33614e+05    1.13653e+06   -7.82887e+04   -9.43129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29671e+04   -7.31775e+06    1.50647e+06   -5.81128e+06    4.30180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10686e+02   -2.25193e+02    4.57102e+01    6.04038e-06


DD  step 29684999  vol min/aver 0.734  load imb.: force  3.2%  pme mesh/force 0.575
           Step           Time
       29685000    59370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40517e+04    1.23011e+05    8.22771e+04    7.47283e+03   -2.35984e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52406e+04    7.33267e+05    1.13844e+06   -7.82004e+04   -9.43342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31941e+04   -7.31826e+06    1.50279e+06   -5.81548e+06    4.30351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09927e+02   -2.24685e+02   -1.54127e+01    6.03186e-06


DD  step 29689999  vol min/aver 0.726  load imb.: force  3.4%  pme mesh/force 0.562
           Step           Time
       29690000    59380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33437e+04    1.23802e+05    8.25034e+04    7.24113e+03   -2.34577e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54512e+04    7.33721e+05    1.13864e+06   -7.81759e+04   -9.43626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30136e+04   -7.32018e+06    1.50425e+06   -5.81592e+06    4.30525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10228e+02   -2.24545e+02    2.08585e+01    6.06845e-06


DD  step 29694999  vol min/aver 0.714  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       29695000    59390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32608e+04    1.22869e+05    8.21676e+04    7.42291e+03   -2.33285e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57323e+04    7.34345e+05    1.13195e+06   -7.81133e+04   -9.42222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33475e+04   -7.31257e+06    1.50009e+06   -5.81248e+06    4.30686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09369e+02   -2.24186e+02   -2.66876e+01    6.04765e-06


DD  step 29699999  vol min/aver 0.711  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       29700000    59400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36085e+04    1.23219e+05    8.29287e+04    7.19958e+03   -2.30669e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55140e+04    7.33829e+05    1.13810e+06   -7.82713e+04   -9.43508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31226e+04   -7.31890e+06    1.50553e+06   -5.81337e+06    4.30867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10492e+02   -2.25093e+02    4.60847e+01    6.08876e-06


DD  step 29704999  vol min/aver 0.717  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       29705000    59410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30611e+04    1.24115e+05    8.28284e+04    7.49909e+03   -2.30191e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57192e+04    7.33270e+05    1.13593e+06   -7.82327e+04   -9.42780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32004e+04   -7.31343e+06    1.50170e+06   -5.81173e+06    4.31040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09701e+02   -2.24871e+02    1.86532e+01    6.08683e-06


DD  step 29709999  vol min/aver 0.742  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       29710000    59420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30164e+04    1.23335e+05    8.27529e+04    7.46079e+03   -2.34579e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57777e+04    7.34798e+05    1.14068e+06   -7.82102e+04   -9.43494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31864e+04   -7.31561e+06    1.50313e+06   -5.81248e+06    4.31207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09996e+02   -2.24742e+02    6.57681e+01    6.02887e-06


DD  step 29714999  vol min/aver 0.720  load imb.: force  3.1%  pme mesh/force 0.550
           Step           Time
       29715000    59430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31257e+04    1.23947e+05    8.30776e+04    7.41604e+03   -2.34354e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53945e+04    7.33228e+05    1.13172e+06   -7.80900e+04   -9.42291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31071e+04   -7.31342e+06    1.50572e+06   -5.80770e+06    4.31371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10532e+02   -2.24053e+02   -8.18380e+01    6.02457e-06


DD  step 29719999  vol min/aver 0.718  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       29720000    59440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.44401e+04    1.22896e+05    8.28195e+04    7.40749e+03   -2.34545e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53686e+04    7.34336e+05    1.13696e+06   -7.81460e+04   -9.43211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31089e+04   -7.31637e+06    1.50043e+06   -5.81595e+06    4.31553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09439e+02   -2.24374e+02   -4.85367e+00    6.09642e-06


DD  step 29724999  vol min/aver 0.727  load imb.: force  2.9%  pme mesh/force 0.550
           Step           Time
       29725000    59450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30706e+04    1.24384e+05    8.24272e+04    7.25272e+03   -2.34322e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54640e+04    7.33826e+05    1.13764e+06   -7.81725e+04   -9.42390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33529e+04   -7.30808e+06    1.50172e+06   -5.80636e+06    4.31724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09707e+02   -2.24526e+02    5.61328e+01    6.02526e-06


DD  step 29729999  vol min/aver 0.717  load imb.: force  3.6%  pme mesh/force 0.575
           Step           Time
       29730000    59460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35919e+04    1.23901e+05    8.24981e+04    7.35879e+03   -2.33826e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52220e+04    7.33590e+05    1.13268e+06   -7.81737e+04   -9.42334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31614e+04   -7.31289e+06    1.50668e+06   -5.80621e+06    4.31891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10729e+02   -2.24532e+02   -6.18155e+01    6.04065e-06


DD  step 29734999  vol min/aver 0.708  load imb.: force  3.0%  pme mesh/force 0.571
           Step           Time
       29735000    59470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37518e+04    1.23760e+05    8.20790e+04    7.27966e+03   -2.30925e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55826e+04    7.33443e+05    1.13326e+06   -7.81493e+04   -9.42868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30285e+04   -7.31773e+06    1.50017e+06   -5.81756e+06    4.32068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09387e+02   -2.24392e+02   -5.86996e+01    6.03456e-06


DD  step 29739999  vol min/aver 0.703  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       29740000    59480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32420e+04    1.23898e+05    8.27714e+04    7.45491e+03   -2.32636e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53604e+04    7.34308e+05    1.13675e+06   -7.81703e+04   -9.43309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31302e+04   -7.31761e+06    1.50424e+06   -5.81337e+06    4.32228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10225e+02   -2.24513e+02   -5.82260e-01    6.06144e-06


DD  step 29744999  vol min/aver 0.706  load imb.: force  2.6%  pme mesh/force 0.550
           Step           Time
       29745000    59490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30139e+04    1.23542e+05    8.28415e+04    7.44146e+03   -2.32138e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55400e+04    7.33864e+05    1.13553e+06   -7.81802e+04   -9.43515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33020e+04   -7.32147e+06    1.49988e+06   -5.82158e+06    4.32409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09327e+02   -2.24569e+02   -3.54903e+01    6.01578e-06

Writing checkpoint, step 29747850 at Mon Jan 16 03:17:32 2023



DD  step 29749999  vol min/aver 0.707  load imb.: force  3.1%  pme mesh/force 0.571
           Step           Time
       29750000    59500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34805e+04    1.23373e+05    8.27185e+04    7.29737e+03   -2.32856e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54458e+04    7.32823e+05    1.13702e+06   -7.81704e+04   -9.42887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31649e+04   -7.31500e+06    1.50614e+06   -5.80886e+06    4.32566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10617e+02   -2.24513e+02    3.74601e+01    6.05816e-06


DD  step 29754999  vol min/aver 0.718  load imb.: force  4.7%  pme mesh/force 0.602
           Step           Time
       29755000    59510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35903e+04    1.23460e+05    8.28359e+04    7.31581e+03   -2.34137e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55251e+04    7.32791e+05    1.13512e+06   -7.80705e+04   -9.42399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33257e+04   -7.31151e+06    1.50174e+06   -5.80976e+06    4.32740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09711e+02   -2.23941e+02    8.91113e-01    6.09309e-06


DD  step 29759999  vol min/aver 0.700  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       29760000    59520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32432e+04    1.23963e+05    8.25838e+04    7.31248e+03   -2.32084e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54143e+04    7.32976e+05    1.13195e+06   -7.82049e+04   -9.41517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32104e+04   -7.30593e+06    1.50103e+06   -5.80490e+06    4.32900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09563e+02   -2.24711e+02   -1.28512e+01    6.06283e-06


DD  step 29764999  vol min/aver 0.698  load imb.: force  2.7%  pme mesh/force 0.551
           Step           Time
       29765000    59530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31237e+04    1.23836e+05    8.30469e+04    7.25296e+03   -2.32317e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55050e+04    7.32640e+05    1.13459e+06   -7.81052e+04   -9.42487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32483e+04   -7.31296e+06    1.50236e+06   -5.81060e+06    4.33080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09838e+02   -2.24140e+02   -8.35851e+00    6.09077e-06


DD  step 29769999  vol min/aver 0.701  load imb.: force  2.1%  pme mesh/force 0.545
           Step           Time
       29770000    59540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32425e+04    1.24639e+05    8.23330e+04    7.35794e+03   -2.32602e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51961e+04    7.32612e+05    1.13958e+06   -7.81085e+04   -9.43177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32836e+04   -7.31490e+06    1.50265e+06   -5.81226e+06    4.33241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09897e+02   -2.24158e+02    8.66605e+00    6.04439e-06


DD  step 29774999  vol min/aver 0.697  load imb.: force  2.0%  pme mesh/force 0.546
           Step           Time
       29775000    59550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33841e+04    1.22890e+05    8.27241e+04    7.44615e+03   -2.31382e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57073e+04    7.32956e+05    1.13350e+06   -7.81442e+04   -9.42335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32336e+04   -7.31279e+06    1.50216e+06   -5.81062e+06    4.33412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09797e+02   -2.24363e+02   -1.03095e+01    6.07104e-06


DD  step 29779999  vol min/aver 0.724  load imb.: force  3.4%  pme mesh/force 0.563
           Step           Time
       29780000    59560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30551e+04    1.22513e+05    8.21774e+04    7.35256e+03   -2.29108e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54446e+04    7.34152e+05    1.14005e+06   -7.82416e+04   -9.43651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30517e+04   -7.31987e+06    1.50144e+06   -5.81842e+06    4.33582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09649e+02   -2.24922e+02    3.80268e+01    6.06224e-06


DD  step 29784999  vol min/aver 0.718  load imb.: force  3.5%  pme mesh/force 0.571
           Step           Time
       29785000    59570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38567e+04    1.23166e+05    8.26741e+04    7.32278e+03   -2.34346e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51559e+04    7.33626e+05    1.14055e+06   -7.82754e+04   -9.43750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29569e+04   -7.31990e+06    1.50688e+06   -5.81302e+06    4.33746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10771e+02   -2.25116e+02    4.04682e+01    6.06399e-06


DD  step 29789999  vol min/aver 0.724  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       29790000    59580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38455e+04    1.22679e+05    8.25043e+04    7.28035e+03   -2.30890e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55700e+04    7.33632e+05    1.13660e+06   -7.81463e+04   -9.43067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31021e+04   -7.31670e+06    1.50595e+06   -5.81075e+06    4.33925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10578e+02   -2.24375e+02   -2.11721e+01    6.07025e-06


DD  step 29794999  vol min/aver 0.696  load imb.: force  3.1%  pme mesh/force 0.557
           Step           Time
       29795000    59590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36489e+04    1.23873e+05    8.29558e+04    7.28633e+03   -2.31656e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55494e+04    7.34159e+05    1.13406e+06   -7.81744e+04   -9.42507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28605e+04   -7.31202e+06    1.50500e+06   -5.80702e+06    4.34091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10383e+02   -2.24536e+02   -9.96422e+00    6.15433e-06


DD  step 29799999  vol min/aver 0.711  load imb.: force  1.6%  pme mesh/force 0.559
           Step           Time
       29800000    59600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29502e+04    1.23533e+05    8.27115e+04    7.48968e+03   -2.32410e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59201e+04    7.33924e+05    1.13564e+06   -7.81436e+04   -9.43387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33534e+04   -7.31973e+06    1.50556e+06   -5.81417e+06    4.34258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10497e+02   -2.24360e+02   -4.29581e-01    6.13869e-06


DD  step 29804999  vol min/aver 0.723  load imb.: force  3.2%  pme mesh/force 0.556
           Step           Time
       29805000    59610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34066e+04    1.22921e+05    8.31524e+04    7.49193e+03   -2.31828e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53178e+04    7.33389e+05    1.13407e+06   -7.81271e+04   -9.42526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32711e+04   -7.31355e+06    1.50313e+06   -5.81042e+06    4.34431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09997e+02   -2.24265e+02   -4.34240e+01    6.02631e-06


DD  step 29809999  vol min/aver 0.712  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       29810000    59620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33898e+04    1.22909e+05    8.22816e+04    7.59432e+03   -2.31233e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53849e+04    7.32957e+05    1.13095e+06   -7.81907e+04   -9.42473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32564e+04   -7.31732e+06    1.50244e+06   -5.81488e+06    4.34614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09855e+02   -2.24630e+02   -6.74448e+01    6.08054e-06


DD  step 29814999  vol min/aver 0.724  load imb.: force  2.4%  pme mesh/force 0.551
           Step           Time
       29815000    59630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40420e+04    1.24030e+05    8.29276e+04    7.41992e+03   -2.32904e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57030e+04    7.31971e+05    1.13483e+06   -7.82018e+04   -9.42537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29841e+04   -7.31295e+06    1.50456e+06   -5.80840e+06    4.34790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10291e+02   -2.24693e+02    2.50828e+01    6.02802e-06


DD  step 29819999  vol min/aver 0.716  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       29820000    59640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37950e+04    1.23567e+05    8.23397e+04    7.39011e+03   -2.33619e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56075e+04    7.33222e+05    1.13647e+06   -7.81184e+04   -9.43018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29519e+04   -7.31632e+06    1.50450e+06   -5.81182e+06    4.34955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10278e+02   -2.24215e+02    7.38525e-03    6.17563e-06


DD  step 29824999  vol min/aver 0.724  load imb.: force  3.4%  pme mesh/force 0.572
           Step           Time
       29825000    59650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28655e+04    1.23246e+05    8.24239e+04    7.31212e+03   -2.33400e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55073e+04    7.32991e+05    1.13838e+06   -7.82778e+04   -9.43104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32648e+04   -7.31667e+06    1.50263e+06   -5.81403e+06    4.35118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09895e+02   -2.25130e+02    4.03921e+01    6.07332e-06


DD  step 29829999  vol min/aver 0.707  load imb.: force  3.6%  pme mesh/force 0.560
           Step           Time
       29830000    59660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34492e+04    1.23587e+05    8.27368e+04    7.53065e+03   -2.31511e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59000e+04    7.34088e+05    1.13133e+06   -7.81114e+04   -9.42215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31260e+04   -7.31167e+06    1.50280e+06   -5.80886e+06    4.35291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09929e+02   -2.24175e+02   -9.18622e+00    6.09932e-06


DD  step 29834999  vol min/aver 0.726  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       29835000    59670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33585e+04    1.22845e+05    8.24821e+04    7.39682e+03   -2.35977e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53519e+04    7.34457e+05    1.13551e+06   -7.81314e+04   -9.42951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29731e+04   -7.31687e+06    1.50043e+06   -5.81644e+06    4.35449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09440e+02   -2.24290e+02   -3.18402e+01    6.09684e-06


DD  step 29839999  vol min/aver 0.723  load imb.: force  2.4%  pme mesh/force 0.551
           Step           Time
       29840000    59680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34436e+04    1.23839e+05    8.23150e+04    7.19342e+03   -2.31444e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56076e+04    7.34938e+05    1.13787e+06   -7.82139e+04   -9.43307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32419e+04   -7.31598e+06    1.50532e+06   -5.81066e+06    4.35631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10447e+02   -2.24763e+02    1.14833e+00    6.07316e-06


DD  step 29844999  vol min/aver 0.704  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       29845000    59690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35851e+04    1.23120e+05    8.23518e+04    7.26536e+03   -2.32800e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53023e+04    7.34493e+05    1.13762e+06   -7.81392e+04   -9.43521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31819e+04   -7.31972e+06    1.50128e+06   -5.81844e+06    4.35795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09615e+02   -2.24335e+02    6.77827e+00    6.13764e-06


DD  step 29849999  vol min/aver 0.720  load imb.: force  3.7%  pme mesh/force 0.572
           Step           Time
       29850000    59700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34898e+04    1.23260e+05    8.27384e+04    7.38630e+03   -2.31769e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54904e+04    7.34998e+05    1.13902e+06   -7.82066e+04   -9.43533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29482e+04   -7.31739e+06    1.50417e+06   -5.81321e+06    4.35968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10212e+02   -2.24721e+02    2.61019e+01    6.06734e-06


DD  step 29854999  vol min/aver 0.720  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       29855000    59710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31712e+04    1.22833e+05    8.30855e+04    7.36688e+03   -2.33214e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56405e+04    7.34204e+05    1.13771e+06   -7.81714e+04   -9.42980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33624e+04   -7.31393e+06    1.50038e+06   -5.81355e+06    4.36138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09429e+02   -2.24519e+02    1.14882e+01    6.08245e-06


DD  step 29859999  vol min/aver 0.711  load imb.: force  2.5%  pme mesh/force 0.575
           Step           Time
       29860000    59720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34194e+04    1.24242e+05    8.26325e+04    7.27075e+03   -2.31487e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55989e+04    7.34091e+05    1.13460e+06   -7.81737e+04   -9.42264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30421e+04   -7.30906e+06    1.50899e+06   -5.80007e+06    4.36306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11205e+02   -2.24533e+02    3.75140e+01    6.09679e-06


DD  step 29864999  vol min/aver 0.727  load imb.: force  3.2%  pme mesh/force 0.575
           Step           Time
       29865000    59730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.45023e+04    1.23119e+05    8.24996e+04    7.58112e+03   -2.31970e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51789e+04    7.32508e+05    1.13366e+06   -7.81377e+04   -9.41781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32435e+04   -7.30686e+06    1.50733e+06   -5.79952e+06    4.36470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10863e+02   -2.24326e+02   -5.30601e+01    6.11587e-06


DD  step 29869999  vol min/aver 0.726  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       29870000    59740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29296e+04    1.23302e+05    8.26250e+04    7.51372e+03   -2.29760e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56719e+04    7.32721e+05    1.13486e+06   -7.81250e+04   -9.42604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27613e+04   -7.31475e+06    1.50106e+06   -5.81369e+06    4.36650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09570e+02   -2.24253e+02   -1.03580e+01    6.08022e-06


DD  step 29874999  vol min/aver 0.731  load imb.: force  3.0%  pme mesh/force 0.555
           Step           Time
       29875000    59750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34626e+04    1.22299e+05    8.28563e+04    7.64192e+03   -2.30835e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55799e+04    7.33109e+05    1.13468e+06   -7.81925e+04   -9.42826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31945e+04   -7.31671e+06    1.49931e+06   -5.81740e+06    4.36823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09208e+02   -2.24640e+02    2.93227e+00    6.09245e-06


DD  step 29879999  vol min/aver 0.723  load imb.: force  2.6%  pme mesh/force 0.549
           Step           Time
       29880000    59760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36195e+04    1.23608e+05    8.25622e+04    7.34961e+03   -2.33235e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57229e+04    7.33029e+05    1.13848e+06   -7.80941e+04   -9.43201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30519e+04   -7.31601e+06    1.50681e+06   -5.80920e+06    4.36975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10755e+02   -2.24076e+02    1.38782e+00    6.08387e-06

Writing checkpoint, step 29883600 at Mon Jan 16 03:32:32 2023



DD  step 29884999  vol min/aver 0.719  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       29885000    59770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39248e+04    1.24820e+05    8.25064e+04    7.28230e+03   -2.31367e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54254e+04    7.33031e+05    1.13454e+06   -7.82040e+04   -9.42348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27687e+04   -7.31052e+06    1.49966e+06   -5.81086e+06    4.37159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09281e+02   -2.24706e+02   -3.42322e+01    6.14721e-06


DD  step 29889999  vol min/aver 0.712  load imb.: force  3.2%  pme mesh/force 0.560
           Step           Time
       29890000    59780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40456e+04    1.23183e+05    8.23536e+04    7.46511e+03   -2.35465e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54124e+04    7.32610e+05    1.13993e+06   -7.82468e+04   -9.43592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31399e+04   -7.31957e+06    1.50482e+06   -5.81475e+06    4.37319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10345e+02   -2.24952e+02    2.79459e+01    6.11661e-06


DD  step 29894999  vol min/aver 0.712  load imb.: force  4.0%  pme mesh/force 0.557
           Step           Time
       29895000    59790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31194e+04    1.22808e+05    8.29038e+04    7.59327e+03   -2.35408e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55456e+04    7.34084e+05    1.13685e+06   -7.82347e+04   -9.43377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26992e+04   -7.31995e+06    1.50027e+06   -5.81968e+06    4.37500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09407e+02   -2.24882e+02    3.53912e+01    6.10339e-06


DD  step 29899999  vol min/aver 0.728  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       29900000    59800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35491e+04    1.22674e+05    8.25965e+04    7.40454e+03   -2.35742e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54422e+04    7.33616e+05    1.13331e+06   -7.81629e+04   -9.42175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32152e+04   -7.31168e+06    1.50137e+06   -5.81031e+06    4.37660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09634e+02   -2.24470e+02   -6.30534e+00    6.11676e-06


DD  step 29904999  vol min/aver 0.713  load imb.: force  2.5%  pme mesh/force 0.574
           Step           Time
       29905000    59810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32464e+04    1.23688e+05    8.28919e+04    7.47446e+03   -2.33212e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57544e+04    7.33742e+05    1.13541e+06   -7.82496e+04   -9.43034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25365e+04   -7.31718e+06    1.50556e+06   -5.81161e+06    4.37834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10499e+02   -2.24968e+02    1.68855e+01    6.06922e-06


DD  step 29909999  vol min/aver 0.706  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       29910000    59820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27262e+04    1.23983e+05    8.26458e+04    7.47507e+03   -2.32548e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56696e+04    7.33176e+05    1.13765e+06   -7.82959e+04   -9.43393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27767e+04   -7.31938e+06    1.50327e+06   -5.81611e+06    4.38000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10026e+02   -2.25234e+02    5.85651e+01    6.13991e-06


DD  step 29914999  vol min/aver 0.727  load imb.: force  3.7%  pme mesh/force 0.572
           Step           Time
       29915000    59830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29573e+04    1.23428e+05    8.26931e+04    7.29184e+03   -2.31785e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58550e+04    7.34186e+05    1.13221e+06   -7.82133e+04   -9.42643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30794e+04   -7.31611e+06    1.50601e+06   -5.81010e+06    4.38168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10591e+02   -2.24760e+02   -3.93819e+00    6.12517e-06


DD  step 29919999  vol min/aver 0.734  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       29920000    59840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31540e+04    1.22184e+05    8.27100e+04    7.29208e+03   -2.31863e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52506e+04    7.34656e+05    1.14083e+06   -7.82781e+04   -9.43749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28619e+04   -7.32001e+06    1.50021e+06   -5.81980e+06    4.38339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09395e+02   -2.25132e+02    4.44111e+01    6.05123e-06


DD  step 29924999  vol min/aver 0.739  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       29925000    59850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32943e+04    1.23394e+05    8.22968e+04    7.35785e+03   -2.33319e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53686e+04    7.33845e+05    1.13803e+06   -7.81571e+04   -9.43125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31648e+04   -7.31598e+06    1.50310e+06   -5.81288e+06    4.38523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09991e+02   -2.24437e+02    2.49029e+01    6.15032e-06


DD  step 29929999  vol min/aver 0.717  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       29930000    59860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35496e+04    1.23280e+05    8.25655e+04    7.35962e+03   -2.33534e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52140e+04    7.34670e+05    1.13954e+06   -7.81027e+04   -9.43313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33284e+04   -7.31508e+06    1.50357e+06   -5.81151e+06    4.38691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10087e+02   -2.24125e+02    1.76101e+01    6.11984e-06


DD  step 29934999  vol min/aver 0.732  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       29935000    59870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32373e+04    1.23688e+05    8.26643e+04    7.43983e+03   -2.34045e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53702e+04    7.35140e+05    1.13433e+06   -7.82106e+04   -9.42537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34495e+04   -7.31167e+06    1.50542e+06   -5.80625e+06    4.38864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10469e+02   -2.24744e+02   -2.18344e+01    6.07515e-06


DD  step 29939999  vol min/aver 0.721  load imb.: force  3.2%  pme mesh/force 0.571
           Step           Time
       29940000    59880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33915e+04    1.23550e+05    8.23617e+04    7.51812e+03   -2.31649e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55097e+04    7.33303e+05    1.14055e+06   -7.81561e+04   -9.43392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29636e+04   -7.31609e+06    1.50244e+06   -5.81365e+06    4.39038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09855e+02   -2.24431e+02    5.74742e+01    6.10906e-06


DD  step 29944999  vol min/aver 0.716  load imb.: force  3.1%  pme mesh/force 0.573
           Step           Time
       29945000    59890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34801e+04    1.24168e+05    8.23512e+04    7.33485e+03   -2.31298e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55377e+04    7.33773e+05    1.13510e+06   -7.80928e+04   -9.42707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31420e+04   -7.31340e+06    1.50067e+06   -5.81273e+06    4.39199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09490e+02   -2.24068e+02   -1.30643e+01    6.12650e-06


DD  step 29949999  vol min/aver 0.707  load imb.: force  3.1%  pme mesh/force 0.574
           Step           Time
       29950000    59900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37297e+04    1.22576e+05    8.21357e+04    7.65749e+03   -2.31739e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54787e+04    7.33840e+05    1.14019e+06   -7.82047e+04   -9.43752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32900e+04   -7.32001e+06    1.50222e+06   -5.81778e+06    4.39381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09810e+02   -2.24710e+02    3.17789e+01    6.09966e-06


DD  step 29954999  vol min/aver 0.719  load imb.: force  3.7%  pme mesh/force 0.576
           Step           Time
       29955000    59910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30276e+04    1.23607e+05    8.26305e+04    7.31636e+03   -2.33521e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56023e+04    7.34966e+05    1.13603e+06   -7.82014e+04   -9.43046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30390e+04   -7.31579e+06    1.49981e+06   -5.81598e+06    4.39540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09313e+02   -2.24691e+02   -2.71504e+00    6.10251e-06


DD  step 29959999  vol min/aver 0.723  load imb.: force  3.3%  pme mesh/force 0.564
           Step           Time
       29960000    59920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35232e+04    1.22492e+05    8.25205e+04    7.36521e+03   -2.30380e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54603e+04    7.34908e+05    1.13418e+06   -7.81398e+04   -9.42648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32150e+04   -7.31400e+06    1.50324e+06   -5.81076e+06    4.39711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10019e+02   -2.24338e+02   -3.20452e+01    6.10564e-06


DD  step 29964999  vol min/aver 0.730  load imb.: force  3.4%  pme mesh/force 0.559
           Step           Time
       29965000    59930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34042e+04    1.22146e+05    8.23129e+04    7.32091e+03   -2.30311e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56505e+04    7.33832e+05    1.13568e+06   -7.81477e+04   -9.42958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33326e+04   -7.31709e+06    1.50020e+06   -5.81688e+06    4.39880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09393e+02   -2.24383e+02   -9.82167e+00    6.07765e-06


DD  step 29969999  vol min/aver 0.734  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       29970000    59940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37467e+04    1.23847e+05    8.28778e+04    7.50904e+03   -2.34945e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58833e+04    7.33531e+05    1.13924e+06   -7.81041e+04   -9.43191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29741e+04   -7.31390e+06    1.50693e+06   -5.80697e+06    4.40046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10781e+02   -2.24133e+02    3.56219e+01    6.12594e-06


DD  step 29974999  vol min/aver 0.725  load imb.: force  2.2%  pme mesh/force 0.568
           Step           Time
       29975000    59950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33135e+04    1.23362e+05    8.26768e+04    7.49591e+03   -2.35957e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53717e+04    7.32287e+05    1.13613e+06   -7.81983e+04   -9.43040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32122e+04   -7.31834e+06    1.50243e+06   -5.81591e+06    4.40216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09853e+02   -2.24673e+02   -3.40630e+00    6.11287e-06


DD  step 29979999  vol min/aver 0.725  load imb.: force  2.5%  pme mesh/force 0.542
           Step           Time
       29980000    59960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33737e+04    1.24460e+05    8.24887e+04    7.62009e+03   -2.35357e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55781e+04    7.34185e+05    1.13837e+06   -7.82218e+04   -9.43254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32425e+04   -7.31498e+06    1.50791e+06   -5.80707e+06    4.40394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10982e+02   -2.24809e+02    3.58629e+01    6.01673e-06


DD  step 29984999  vol min/aver 0.714  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       29985000    59970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37242e+04    1.23202e+05    8.26418e+04    7.38811e+03   -2.34402e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57231e+04    7.32648e+05    1.13769e+06   -7.82435e+04   -9.43229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34533e+04   -7.31750e+06    1.50476e+06   -5.81274e+06    4.40560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10334e+02   -2.24933e+02    3.78265e+01    6.08727e-06


DD  step 29989999  vol min/aver 0.699  load imb.: force  3.4%  pme mesh/force 0.577
           Step           Time
       29990000    59980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29702e+04    1.22493e+05    8.27599e+04    7.44739e+03   -2.32843e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54157e+04    7.34005e+05    1.13742e+06   -7.82589e+04   -9.43322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27506e+04   -7.31950e+06    1.50293e+06   -5.81657e+06    4.40725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09956e+02   -2.25022e+02    3.71583e+01    6.03101e-06


DD  step 29994999  vol min/aver 0.705  load imb.: force  3.6%  pme mesh/force 0.560
           Step           Time
       29995000    59990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31669e+04    1.23159e+05    8.27311e+04    7.53547e+03   -2.35797e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55981e+04    7.34395e+05    1.13539e+06   -7.81900e+04   -9.43483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31875e+04   -7.32143e+06    1.50088e+06   -5.82056e+06    4.40899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09533e+02   -2.24626e+02   -1.00269e+01    6.08591e-06


DD  step 29999999  vol min/aver 0.728  load imb.: force  3.3%  pme mesh/force 0.573
           Step           Time
       30000000    60000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29519e+04    1.22584e+05    8.24266e+04    7.38163e+03   -2.31817e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56932e+04    7.34688e+05    1.14356e+06   -7.82379e+04   -9.44056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32107e+04   -7.31949e+06    1.49968e+06   -5.81981e+06    4.41067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09285e+02   -2.24901e+02    7.81984e+01    6.04275e-06


DD  step 30004999  vol min/aver 0.717  load imb.: force  3.4%  pme mesh/force 0.567
           Step           Time
       30005000    60010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34425e+04    1.22810e+05    8.22182e+04    7.34470e+03   -2.32169e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58949e+04    7.33972e+05    1.13972e+06   -7.83172e+04   -9.43911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26541e+04   -7.32258e+06    1.50376e+06   -5.81883e+06    4.41234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10126e+02   -2.25356e+02    9.74555e+01    6.12847e-06


DD  step 30009999  vol min/aver 0.718  load imb.: force  3.3%  pme mesh/force 0.571
           Step           Time
       30010000    60020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38027e+04    1.24497e+05    8.23042e+04    7.44373e+03   -2.29019e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54689e+04    7.34140e+05    1.13799e+06   -7.81683e+04   -9.42615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33546e+04   -7.30822e+06    1.50363e+06   -5.80459e+06    4.41420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10100e+02   -2.24501e+02    4.01799e+01    6.11210e-06


DD  step 30014999  vol min/aver 0.715  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       30015000    60030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31478e+04    1.23692e+05    8.26347e+04    7.24353e+03   -2.34268e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55488e+04    7.33876e+05    1.13408e+06   -7.81811e+04   -9.42389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29946e+04   -7.31229e+06    1.50124e+06   -5.81105e+06    4.41581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09607e+02   -2.24575e+02   -3.90083e+00    6.10073e-06

Writing checkpoint, step 30019150 at Mon Jan 16 03:47:32 2023



DD  step 30019999  vol min/aver 0.708  load imb.: force  2.8%  pme mesh/force 0.550
           Step           Time
       30020000    60040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33670e+04    1.23372e+05    8.28440e+04    7.33775e+03   -2.32996e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56592e+04    7.33565e+05    1.14332e+06   -7.82277e+04   -9.43949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29291e+04   -7.31862e+06    1.50321e+06   -5.81541e+06    4.41751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10013e+02   -2.24842e+02    8.62735e+01    6.12556e-06


DD  step 30024999  vol min/aver 0.711  load imb.: force  2.1%  pme mesh/force 0.552
           Step           Time
       30025000    60050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32404e+04    1.22230e+05    8.22619e+04    7.36256e+03   -2.33754e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53752e+04    7.34637e+05    1.13558e+06   -7.81889e+04   -9.43392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30665e+04   -7.32173e+06    1.50160e+06   -5.82013e+06    4.41908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09681e+02   -2.24619e+02   -3.27310e+01    6.14275e-06


DD  step 30029999  vol min/aver 0.726  load imb.: force  3.2%  pme mesh/force 0.574
           Step           Time
       30030000    60060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29950e+04    1.22458e+05    8.26158e+04    7.17736e+03   -2.31379e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56383e+04    7.34353e+05    1.13864e+06   -7.81708e+04   -9.43599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31537e+04   -7.32026e+06    1.50152e+06   -5.81874e+06    4.42085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09665e+02   -2.24515e+02    6.08435e+00    6.06237e-06


DD  step 30034999  vol min/aver 0.694  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       30035000    60070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33445e+04    1.23924e+05    8.30280e+04    7.40455e+03   -2.36031e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55012e+04    7.33137e+05    1.13762e+06   -7.81784e+04   -9.43547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28484e+04   -7.32045e+06    1.50340e+06   -5.81705e+06    4.42260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10052e+02   -2.24559e+02    3.01121e+01    6.14343e-06


DD  step 30039999  vol min/aver 0.724  load imb.: force  3.5%  pme mesh/force 0.565
           Step           Time
       30040000    60080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34809e+04    1.23939e+05    8.25707e+04    7.17348e+03   -2.34656e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55937e+04    7.34132e+05    1.14020e+06   -7.82918e+04   -9.43443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31431e+04   -7.31595e+06    1.50521e+06   -5.81075e+06    4.42428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10425e+02   -2.25210e+02    7.13993e+01    6.08342e-06


DD  step 30044999  vol min/aver 0.711  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       30045000    60090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30573e+04    1.23495e+05    8.27768e+04    7.45535e+03   -2.34930e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58648e+04    7.33590e+05    1.13890e+06   -7.81467e+04   -9.43514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34421e+04   -7.31820e+06    1.49776e+06   -5.82044e+06    4.42601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08889e+02   -2.24378e+02    3.13693e+01    6.08540e-06


DD  step 30049999  vol min/aver 0.706  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       30050000    60100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33725e+04    1.23935e+05    8.30086e+04    7.42375e+03   -2.32489e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53922e+04    7.34839e+05    1.13623e+06   -7.82210e+04   -9.42719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31381e+04   -7.31131e+06    1.50247e+06   -5.80884e+06    4.42770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09861e+02   -2.24804e+02    1.73776e+01    6.13316e-06


DD  step 30054999  vol min/aver 0.716  load imb.: force  3.2%  pme mesh/force 0.556
           Step           Time
       30055000    60110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36477e+04    1.23675e+05    8.27382e+04    7.42409e+03   -2.32683e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56070e+04    7.34446e+05    1.13552e+06   -7.81921e+04   -9.43267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29873e+04   -7.31808e+06    1.50404e+06   -5.81405e+06    4.42944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10184e+02   -2.24638e+02    2.29281e+01    6.13778e-06


DD  step 30059999  vol min/aver 0.705  load imb.: force  2.0%  pme mesh/force 0.547
           Step           Time
       30060000    60120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28071e+04    1.23020e+05    8.25586e+04    7.40356e+03   -2.31589e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53070e+04    7.34166e+05    1.13728e+06   -7.82424e+04   -9.43394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31229e+04   -7.31968e+06    1.50105e+06   -5.81863e+06    4.43106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09569e+02   -2.24926e+02    1.15827e+01    6.09209e-06


DD  step 30064999  vol min/aver 0.688  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       30065000    60130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32715e+04    1.22996e+05    8.27064e+04    7.25185e+03   -2.33654e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57736e+04    7.35004e+05    1.14101e+06   -7.83051e+04   -9.44123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31639e+04   -7.32172e+06    1.50237e+06   -5.81935e+06    4.43280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09840e+02   -2.25287e+02    5.02511e+01    6.06957e-06


DD  step 30069999  vol min/aver 0.711  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       30070000    60140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29871e+04    1.23629e+05    8.26231e+04    7.23673e+03   -2.30390e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56587e+04    7.33824e+05    1.13667e+06   -7.81146e+04   -9.43442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33457e+04   -7.31960e+06    1.50163e+06   -5.81797e+06    4.43454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09687e+02   -2.24193e+02    1.37827e+01    6.09140e-06


DD  step 30074999  vol min/aver 0.701  load imb.: force  3.0%  pme mesh/force 0.577
           Step           Time
       30075000    60150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32397e+04    1.22244e+05    8.23087e+04    7.31092e+03   -2.32340e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55757e+04    7.35357e+05    1.13660e+06   -7.82535e+04   -9.43621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30492e+04   -7.32201e+06    1.50281e+06   -5.81920e+06    4.43620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09931e+02   -2.24990e+02   -8.18474e+00    6.10724e-06


DD  step 30079999  vol min/aver 0.707  load imb.: force  3.0%  pme mesh/force 0.551
           Step           Time
       30080000    60160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33222e+04    1.23365e+05    8.24775e+04    7.27671e+03   -2.31889e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55122e+04    7.34189e+05    1.13537e+06   -7.82000e+04   -9.42832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29563e+04   -7.31524e+06    1.50479e+06   -5.81045e+06    4.43798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10340e+02   -2.24683e+02    2.72290e+00    6.04695e-06


DD  step 30084999  vol min/aver 0.719  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       30085000    60170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31836e+04    1.23828e+05    8.27690e+04    7.42537e+03   -2.30972e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53101e+04    7.33328e+05    1.13857e+06   -7.81754e+04   -9.43554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30158e+04   -7.31939e+06    1.50343e+06   -5.81596e+06    4.43971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10059e+02   -2.24542e+02   -1.80671e+01    6.05298e-06


DD  step 30089999  vol min/aver 0.705  load imb.: force  2.3%  pme mesh/force 0.551
           Step           Time
       30090000    60180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27161e+04    1.24209e+05    8.26901e+04    7.18098e+03   -2.31141e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55863e+04    7.34026e+05    1.13811e+06   -7.82017e+04   -9.43526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29266e+04   -7.31913e+06    1.50353e+06   -5.81560e+06    4.44141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10080e+02   -2.24693e+02    2.97639e+01    6.05965e-06


DD  step 30094999  vol min/aver 0.706  load imb.: force  2.1%  pme mesh/force 0.551
           Step           Time
       30095000    60190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33337e+04    1.23470e+05    8.25336e+04    7.72891e+03   -2.32336e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55040e+04    7.34600e+05    1.13957e+06   -7.81952e+04   -9.43754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30032e+04   -7.31922e+06    1.50307e+06   -5.81615e+06    4.44312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09984e+02   -2.24656e+02    1.40183e+01    6.03774e-06


DD  step 30099999  vol min/aver 0.731  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       30100000    60200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28387e+04    1.23278e+05    8.26628e+04    7.50414e+03   -2.32622e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53347e+04    7.34466e+05    1.13851e+06   -7.81349e+04   -9.43664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32441e+04   -7.32020e+06    1.50203e+06   -5.81817e+06    4.44474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09771e+02   -2.24310e+02   -3.79391e+00    6.09624e-06


DD  step 30104999  vol min/aver 0.730  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       30105000    60210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28756e+04    1.23681e+05    8.23085e+04    7.48292e+03   -2.33499e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58226e+04    7.32890e+05    1.13720e+06   -7.81389e+04   -9.42925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33204e+04   -7.31515e+06    1.50379e+06   -5.81136e+06    4.44639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10134e+02   -2.24333e+02    4.88078e+00    6.08451e-06


DD  step 30109999  vol min/aver 0.711  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       30110000    60220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32317e+04    1.23897e+05    8.25481e+04    7.56357e+03   -2.32977e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54524e+04    7.32539e+05    1.13373e+06   -7.81889e+04   -9.42713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27306e+04   -7.31693e+06    1.50228e+06   -5.81465e+06    4.44815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09822e+02   -2.24620e+02   -3.18742e+00    6.06968e-06


DD  step 30114999  vol min/aver 0.724  load imb.: force  2.4%  pme mesh/force 0.549
           Step           Time
       30115000    60230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35977e+04    1.23661e+05    8.24281e+04    7.20100e+03   -2.32075e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56029e+04    7.33584e+05    1.13748e+06   -7.82428e+04   -9.43181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28628e+04   -7.31684e+06    1.50074e+06   -5.81610e+06    4.44990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09504e+02   -2.24929e+02    4.13376e+01    6.03495e-06


DD  step 30119999  vol min/aver 0.713  load imb.: force  4.6%  pme mesh/force 0.594
           Step           Time
       30120000    60240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41420e+04    1.23194e+05    8.29181e+04    7.50837e+03   -2.33188e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55724e+04    7.34029e+05    1.12856e+06   -7.81937e+04   -9.41941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30933e+04   -7.31190e+06    1.50721e+06   -5.80469e+06    4.45151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10838e+02   -2.24647e+02   -5.33118e+01    6.09099e-06


DD  step 30124999  vol min/aver 0.721  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       30125000    60250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36779e+04    1.23241e+05    8.32834e+04    7.43192e+03   -2.35601e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55749e+04    7.34529e+05    1.14012e+06   -7.81815e+04   -9.43394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33202e+04   -7.31451e+06    1.50261e+06   -5.81190e+06    4.45332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09890e+02   -2.24577e+02    2.50139e+01    6.03752e-06


DD  step 30129999  vol min/aver 0.705  load imb.: force  2.7%  pme mesh/force 0.544
           Step           Time
       30130000    60260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33561e+04    1.22652e+05    8.28675e+04    7.39542e+03   -2.34844e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58305e+04    7.35374e+05    1.14009e+06   -7.82776e+04   -9.43951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29803e+04   -7.32073e+06    1.50134e+06   -5.81939e+06    4.45503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09627e+02   -2.25129e+02    7.02487e+01    6.05292e-06


DD  step 30134999  vol min/aver 0.714  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       30135000    60270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36473e+04    1.24241e+05    8.26705e+04    7.48623e+03   -2.33544e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57018e+04    7.34043e+05    1.13610e+06   -7.82384e+04   -9.42869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28016e+04   -7.31360e+06    1.50505e+06   -5.80855e+06    4.45689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10392e+02   -2.24904e+02    7.66187e+00    6.07737e-06


DD  step 30139999  vol min/aver 0.716  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       30140000    60280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37889e+04    1.23501e+05    8.29505e+04    7.36986e+03   -2.31458e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53914e+04    7.33093e+05    1.13335e+06   -7.81031e+04   -9.41935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34917e+04   -7.30766e+06    1.50567e+06   -5.80200e+06    4.45834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10520e+02   -2.24127e+02   -2.81349e+01    6.09674e-06


DD  step 30144999  vol min/aver 0.714  load imb.: force  2.8%  pme mesh/force 0.544
           Step           Time
       30145000    60290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32471e+04    1.23503e+05    8.22411e+04    7.52215e+03   -2.32555e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54339e+04    7.35328e+05    1.13376e+06   -7.82365e+04   -9.42499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30820e+04   -7.31236e+06    1.50144e+06   -5.81093e+06    4.46016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09647e+02   -2.24893e+02    8.82239e+00    6.03024e-06


DD  step 30149999  vol min/aver 0.726  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       30150000    60300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35812e+04    1.24146e+05    8.28815e+04    7.44240e+03   -2.29257e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54727e+04    7.34673e+05    1.13654e+06   -7.81471e+04   -9.42779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30642e+04   -7.31106e+06    1.50292e+06   -5.80815e+06    4.46187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09953e+02   -2.24379e+02   -1.49793e+01    6.13844e-06


DD  step 30154999  vol min/aver 0.707  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       30155000    60310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34812e+04    1.23973e+05    8.23988e+04    7.13678e+03   -2.34378e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53997e+04    7.34386e+05    1.13560e+06   -7.81716e+04   -9.43146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33085e+04   -7.31739e+06    1.50143e+06   -5.81596e+06    4.46352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09646e+02   -2.24520e+02   -2.34317e+01    6.09425e-06

Writing checkpoint, step 30155050 at Mon Jan 16 04:02:32 2023



DD  step 30159999  vol min/aver 0.715  load imb.: force  2.7%  pme mesh/force 0.549
           Step           Time
       30160000    60320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35336e+04    1.22621e+05    8.25456e+04    7.60861e+03   -2.33502e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60081e+04    7.33939e+05    1.14229e+06   -7.81526e+04   -9.44060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31721e+04   -7.32038e+06    1.50138e+06   -5.81901e+06    4.46524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09635e+02   -2.24412e+02    7.11400e+01    6.12649e-06


DD  step 30164999  vol min/aver 0.730  load imb.: force  2.1%  pme mesh/force 0.550
           Step           Time
       30165000    60330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32471e+04    1.23186e+05    8.25141e+04    7.41287e+03   -2.31860e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56494e+04    7.33699e+05    1.12991e+06   -7.81426e+04   -9.42408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29689e+04   -7.31682e+06    1.50064e+06   -5.81618e+06    4.46689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09483e+02   -2.24354e+02   -7.18591e+01    6.01990e-06


DD  step 30169999  vol min/aver 0.712  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       30170000    60340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32085e+04    1.23098e+05    8.23957e+04    7.38198e+03   -2.31177e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58429e+04    7.33476e+05    1.13388e+06   -7.81583e+04   -9.43052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31061e+04   -7.31940e+06    1.49862e+06   -5.82078e+06    4.46878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09067e+02   -2.24444e+02    6.46762e+00    6.08596e-06


DD  step 30174999  vol min/aver 0.706  load imb.: force  3.4%  pme mesh/force 0.553
           Step           Time
       30175000    60350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34130e+04    1.24537e+05    8.24702e+04    7.38446e+03   -2.32823e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58319e+04    7.33808e+05    1.13533e+06   -7.81519e+04   -9.42676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31093e+04   -7.31230e+06    1.50715e+06   -5.80516e+06    4.47039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10825e+02   -2.24407e+02    3.61967e+00    6.07398e-06


DD  step 30179999  vol min/aver 0.727  load imb.: force  2.2%  pme mesh/force 0.551
           Step           Time
       30180000    60360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35074e+04    1.22663e+05    8.23307e+04    7.56000e+03   -2.31129e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57266e+04    7.34260e+05    1.13489e+06   -7.82555e+04   -9.42903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28550e+04   -7.31661e+06    1.49866e+06   -5.81794e+06    4.47209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09076e+02   -2.25002e+02    1.27729e+01    6.11964e-06


DD  step 30184999  vol min/aver 0.716  load imb.: force  3.9%  pme mesh/force 0.582
           Step           Time
       30185000    60370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30011e+04    1.23229e+05    8.23395e+04    7.43526e+03   -2.31167e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56696e+04    7.34516e+05    1.13348e+06   -7.81092e+04   -9.42478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32898e+04   -7.31305e+06    1.50390e+06   -5.80914e+06    4.47370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10156e+02   -2.24162e+02   -2.05580e+01    6.11381e-06


DD  step 30189999  vol min/aver 0.745  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       30190000    60380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36189e+04    1.22953e+05    8.20771e+04    7.21498e+03   -2.33039e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56617e+04    7.34495e+05    1.13587e+06   -7.81768e+04   -9.43312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29947e+04   -7.31971e+06    1.50105e+06   -5.81866e+06    4.47548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09568e+02   -2.24550e+02   -2.94443e+01    6.13649e-06


DD  step 30194999  vol min/aver 0.726  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       30195000    60390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36727e+04    1.22472e+05    8.20832e+04    7.32303e+03   -2.31387e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56879e+04    7.33624e+05    1.13499e+06   -7.81727e+04   -9.43227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26594e+04   -7.32107e+06    1.50139e+06   -5.81968e+06    4.47719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09637e+02   -2.24527e+02   -2.83857e+01    6.12199e-06


DD  step 30199999  vol min/aver 0.735  load imb.: force  3.3%  pme mesh/force 0.561
           Step           Time
       30200000    60400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31466e+04    1.23776e+05    8.23605e+04    7.29289e+03   -2.30985e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56627e+04    7.34270e+05    1.13300e+06   -7.81435e+04   -9.42784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29568e+04   -7.31661e+06    1.50805e+06   -5.80856e+06    4.47887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11012e+02   -2.24359e+02    5.65361e+00    6.10516e-06


DD  step 30204999  vol min/aver 0.693  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       30205000    60410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32440e+04    1.23521e+05    8.22591e+04    7.38758e+03   -2.30120e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56249e+04    7.33353e+05    1.13903e+06   -7.80823e+04   -9.43103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33757e+04   -7.31433e+06    1.50388e+06   -5.81045e+06    4.48049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10152e+02   -2.24008e+02   -2.09579e+01    6.11560e-06


DD  step 30209999  vol min/aver 0.711  load imb.: force  1.9%  pme mesh/force 0.555
           Step           Time
       30210000    60420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39299e+04    1.23359e+05    8.19296e+04    7.43719e+03   -2.30131e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54818e+04    7.33840e+05    1.13955e+06   -7.81931e+04   -9.43100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32789e+04   -7.31340e+06    1.50049e+06   -5.81290e+06    4.48229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09453e+02   -2.24643e+02    3.71938e+01    6.10381e-06


DD  step 30214999  vol min/aver 0.734  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       30215000    60430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40651e+04    1.22978e+05    8.24316e+04    7.36989e+03   -2.30600e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55315e+04    7.34077e+05    1.13690e+06   -7.80878e+04   -9.42615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32959e+04   -7.31065e+06    1.50372e+06   -5.80692e+06    4.48398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10119e+02   -2.24040e+02   -1.79401e+01    6.14367e-06


DD  step 30219999  vol min/aver 0.715  load imb.: force  3.5%  pme mesh/force 0.576
           Step           Time
       30220000    60440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35222e+04    1.24106e+05    8.19635e+04    7.35136e+03   -2.31624e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53928e+04    7.32926e+05    1.13447e+06   -7.81109e+04   -9.42505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31642e+04   -7.31343e+06    1.50326e+06   -5.81017e+06    4.48564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10023e+02   -2.24172e+02   -3.14895e+01    6.13836e-06


DD  step 30224999  vol min/aver 0.737  load imb.: force  3.2%  pme mesh/force 0.561
           Step           Time
       30225000    60450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34923e+04    1.23238e+05    8.21720e+04    7.41121e+03   -2.29503e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56630e+04    7.33989e+05    1.13671e+06   -7.81848e+04   -9.43209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30645e+04   -7.31749e+06    1.50109e+06   -5.81640e+06    4.48743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09575e+02   -2.24596e+02    6.89818e+00    6.09606e-06


DD  step 30229999  vol min/aver 0.722  load imb.: force  3.0%  pme mesh/force 0.549
           Step           Time
       30230000    60460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38487e+04    1.24035e+05    8.22331e+04    7.37756e+03   -2.31331e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55525e+04    7.34333e+05    1.13578e+06   -7.81342e+04   -9.43366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30535e+04   -7.31871e+06    1.50656e+06   -5.81215e+06    4.48904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10704e+02   -2.24306e+02   -2.50497e+01    6.11836e-06


DD  step 30234999  vol min/aver 0.710  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       30235000    60470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35539e+04    1.22996e+05    8.25288e+04    7.28389e+03   -2.32282e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53437e+04    7.33956e+05    1.13612e+06   -7.81927e+04   -9.43370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29399e+04   -7.32040e+06    1.50558e+06   -5.81482e+06    4.49062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10503e+02   -2.24641e+02   -4.25998e+01    6.11524e-06


DD  step 30239999  vol min/aver 0.732  load imb.: force  3.5%  pme mesh/force 0.564
           Step           Time
       30240000    60480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32746e+04    1.23397e+05    8.25114e+04    7.30527e+03   -2.33629e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55415e+04    7.33942e+05    1.14264e+06   -7.82132e+04   -9.44226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32328e+04   -7.32199e+06    1.50638e+06   -5.81561e+06    4.49244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10666e+02   -2.24759e+02    4.56851e+01    6.06884e-06


DD  step 30244999  vol min/aver 0.716  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       30245000    60490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34525e+04    1.22349e+05    8.20249e+04    7.28340e+03   -2.31167e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56281e+04    7.34708e+05    1.13844e+06   -7.82486e+04   -9.43740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28725e+04   -7.32201e+06    1.50177e+06   -5.82024e+06    4.49419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09717e+02   -2.24962e+02    3.06273e+01    6.10496e-06


DD  step 30249999  vol min/aver 0.741  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       30250000    60500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36364e+04    1.23858e+05    8.20787e+04    7.24722e+03   -2.30571e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53730e+04    7.34094e+05    1.13774e+06   -7.81840e+04   -9.43516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28212e+04   -7.31955e+06    1.50148e+06   -5.81807e+06    4.49587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09656e+02   -2.24591e+02   -1.38842e+01    6.11557e-06


DD  step 30254999  vol min/aver 0.737  load imb.: force  3.1%  pme mesh/force 0.585
           Step           Time
       30255000    60510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31949e+04    1.24177e+05    8.17921e+04    7.21030e+03   -2.27886e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57265e+04    7.32767e+05    1.13947e+06   -7.82313e+04   -9.43027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28245e+04   -7.31413e+06    1.50148e+06   -5.81264e+06    4.49761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09657e+02   -2.24863e+02    3.40711e+01    6.17289e-06


DD  step 30259999  vol min/aver 0.729  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       30260000    60520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31364e+04    1.23637e+05    8.29645e+04    7.28051e+03   -2.30358e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56605e+04    7.33583e+05    1.13831e+06   -7.81294e+04   -9.43429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28430e+04   -7.31804e+06    1.50430e+06   -5.81374e+06    4.49925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10238e+02   -2.24278e+02   -1.22745e+00    6.10806e-06


DD  step 30264999  vol min/aver 0.700  load imb.: force  2.6%  pme mesh/force 0.580
           Step           Time
       30265000    60530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34059e+04    1.24072e+05    8.22678e+04    7.56061e+03   -2.32006e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54970e+04    7.33208e+05    1.13184e+06   -7.81782e+04   -9.42362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35873e+04   -7.31356e+06    1.50302e+06   -5.81054e+06    4.50096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09974e+02   -2.24558e+02    1.26881e+01    6.11905e-06


DD  step 30269999  vol min/aver 0.722  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       30270000    60540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41649e+04    1.23300e+05    8.20899e+04    7.36087e+03   -2.30134e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53317e+04    7.33848e+05    1.13223e+06   -7.81630e+04   -9.42831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34153e+04   -7.31775e+06    1.50351e+06   -5.81424e+06    4.50266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10076e+02   -2.24471e+02   -8.43918e+01    6.09740e-06


DD  step 30274999  vol min/aver 0.725  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       30275000    60550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32699e+04    1.22916e+05    8.19598e+04    7.20842e+03   -2.29867e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.50785e+04    7.34350e+05    1.13506e+06   -7.82034e+04   -9.43430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28572e+04   -7.32279e+06    1.50276e+06   -5.82003e+06    4.50437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09921e+02   -2.24703e+02   -5.21374e+01    6.10351e-06


DD  step 30279999  vol min/aver 0.722  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       30280000    60560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35816e+04    1.23301e+05    8.26866e+04    7.42832e+03   -2.32793e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56447e+04    7.34127e+05    1.13545e+06   -7.81202e+04   -9.43346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32806e+04   -7.31936e+06    1.50609e+06   -5.81327e+06    4.50598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10607e+02   -2.24226e+02   -5.71024e+01    6.13492e-06


DD  step 30284999  vol min/aver 0.724  load imb.: force  2.0%  pme mesh/force 0.568
           Step           Time
       30285000    60570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40117e+04    1.23217e+05    8.25747e+04    7.52568e+03   -2.32506e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56859e+04    7.33415e+05    1.13459e+06   -7.81533e+04   -9.42904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29794e+04   -7.31645e+06    1.50361e+06   -5.81283e+06    4.50772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10097e+02   -2.24415e+02   -2.21413e+01    6.16401e-06


DD  step 30289999  vol min/aver 0.729  load imb.: force  2.1%  pme mesh/force 0.572
           Step           Time
       30290000    60580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36675e+04    1.23330e+05    8.25145e+04    7.38875e+03   -2.30066e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55165e+04    7.32463e+05    1.13212e+06   -7.81228e+04   -9.42253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30429e+04   -7.31361e+06    1.50520e+06   -5.80842e+06    4.50933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10423e+02   -2.24240e+02   -2.61042e+01    6.10145e-06

Writing checkpoint, step 30290850 at Mon Jan 16 04:17:33 2023



DD  step 30294999  vol min/aver 0.735  load imb.: force  3.2%  pme mesh/force 0.565
           Step           Time
       30295000    60590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35078e+04    1.24803e+05    8.24123e+04    7.31498e+03   -2.32179e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55726e+04    7.33412e+05    1.13674e+06   -7.82403e+04   -9.43023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27907e+04   -7.31514e+06    1.50431e+06   -5.81083e+06    4.51122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10239e+02   -2.24914e+02    3.07423e+00    6.14210e-06


DD  step 30299999  vol min/aver 0.713  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       30300000    60600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29276e+04    1.23317e+05    8.28841e+04    7.49143e+03   -2.32355e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60350e+04    7.32552e+05    1.13630e+06   -7.81896e+04   -9.42772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31357e+04   -7.31451e+06    1.50628e+06   -5.80823e+06    4.51271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10647e+02   -2.24624e+02    4.87335e+01    6.09772e-06


DD  step 30304999  vol min/aver 0.716  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       30305000    60610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29748e+04    1.23463e+05    8.25696e+04    7.31287e+03   -2.31626e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57432e+04    7.34140e+05    1.13286e+06   -7.81949e+04   -9.42883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29130e+04   -7.31821e+06    1.50386e+06   -5.81435e+06    4.51451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10147e+02   -2.24654e+02   -2.17279e+01    6.17902e-06


DD  step 30309999  vol min/aver 0.713  load imb.: force  3.6%  pme mesh/force 0.588
           Step           Time
       30310000    60620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38449e+04    1.22932e+05    8.22491e+04    7.24833e+03   -2.33407e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56937e+04    7.33603e+05    1.14220e+06   -7.82357e+04   -9.44117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29225e+04   -7.32205e+06    1.50446e+06   -5.81759e+06    4.51634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10271e+02   -2.24888e+02    1.88903e+01    6.17740e-06


DD  step 30314999  vol min/aver 0.728  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       30315000    60630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39629e+04    1.24188e+05    8.20428e+04    7.42594e+03   -2.31420e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58254e+04    7.32992e+05    1.13498e+06   -7.82337e+04   -9.42903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30631e+04   -7.31593e+06    1.50704e+06   -5.80889e+06    4.51801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10802e+02   -2.24877e+02    1.37428e+01    6.17281e-06


DD  step 30319999  vol min/aver 0.714  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       30320000    60640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40841e+04    1.23224e+05    8.22654e+04    7.12923e+03   -2.32080e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56460e+04    7.32747e+05    1.13612e+06   -7.81432e+04   -9.43007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32226e+04   -7.31698e+06    1.50496e+06   -5.81202e+06    4.51968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10375e+02   -2.24358e+02   -4.18633e+00    6.19621e-06


DD  step 30324999  vol min/aver 0.737  load imb.: force  2.9%  pme mesh/force 0.548
           Step           Time
       30325000    60650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29962e+04    1.23989e+05    8.23311e+04    7.47933e+03   -2.34152e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58289e+04    7.32383e+05    1.13701e+06   -7.81543e+04   -9.42757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30267e+04   -7.31410e+06    1.50014e+06   -5.81396e+06    4.52137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09379e+02   -2.24421e+02    5.44786e+01    6.10654e-06


DD  step 30329999  vol min/aver 0.691  load imb.: force  3.1%  pme mesh/force 0.580
           Step           Time
       30330000    60660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34048e+04    1.24465e+05    8.24236e+04    7.30653e+03   -2.32790e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56920e+04    7.32297e+05    1.13219e+06   -7.82049e+04   -9.42427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34107e+04   -7.31456e+06    1.50904e+06   -5.80552e+06    4.52299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11215e+02   -2.24711e+02    1.21613e+01    6.21271e-06


DD  step 30334999  vol min/aver 0.711  load imb.: force  2.6%  pme mesh/force 0.578
           Step           Time
       30335000    60670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32152e+04    1.23407e+05    8.17465e+04    7.38834e+03   -2.31650e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51864e+04    7.34007e+05    1.13707e+06   -7.81691e+04   -9.43358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34368e+04   -7.31946e+06    1.50143e+06   -5.81803e+06    4.52473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09646e+02   -2.24506e+02   -2.14880e+01    6.11861e-06


DD  step 30339999  vol min/aver 0.724  load imb.: force  3.3%  pme mesh/force 0.559
           Step           Time
       30340000    60680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37676e+04    1.24057e+05    8.25661e+04    7.41263e+03   -2.33712e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54000e+04    7.32981e+05    1.13480e+06   -7.81571e+04   -9.42473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31045e+04   -7.31217e+06    1.50437e+06   -5.80780e+06    4.52646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10253e+02   -2.24437e+02    3.46098e+00    6.11489e-06


DD  step 30344999  vol min/aver 0.715  load imb.: force  3.0%  pme mesh/force 0.571
           Step           Time
       30345000    60690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33544e+04    1.22898e+05    8.21896e+04    7.30663e+03   -2.30910e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57419e+04    7.33069e+05    1.13799e+06   -7.81345e+04   -9.43082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29078e+04   -7.31658e+06    1.50148e+06   -5.81510e+06    4.52808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09657e+02   -2.24307e+02    4.31120e+01    6.04088e-06


DD  step 30349999  vol min/aver 0.698  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       30350000    60700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33267e+04    1.24159e+05    8.22458e+04    7.42434e+03   -2.31866e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54841e+04    7.33994e+05    1.14405e+06   -7.82705e+04   -9.44296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29755e+04   -7.32077e+06    1.50678e+06   -5.81399e+06    4.52994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10750e+02   -2.25088e+02    8.47881e+01    6.06243e-06


DD  step 30354999  vol min/aver 0.729  load imb.: force  3.4%  pme mesh/force 0.569
           Step           Time
       30355000    60710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34647e+04    1.22671e+05    8.25154e+04    7.50098e+03   -2.31798e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54084e+04    7.35221e+05    1.13389e+06   -7.82782e+04   -9.43301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32544e+04   -7.32054e+06    1.50186e+06   -5.81868e+06    4.53167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09735e+02   -2.25132e+02   -5.03313e+00    6.11617e-06


DD  step 30359999  vol min/aver 0.722  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       30360000    60720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37270e+04    1.23083e+05    8.23377e+04    7.24343e+03   -2.33408e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55410e+04    7.34944e+05    1.13469e+06   -7.82535e+04   -9.43072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34798e+04   -7.31726e+06    1.50810e+06   -5.80917e+06    4.53337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11021e+02   -2.24990e+02    3.10997e+00    6.18577e-06


DD  step 30364999  vol min/aver 0.704  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       30365000    60730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38047e+04    1.23328e+05    8.25349e+04    7.48266e+03   -2.32476e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55317e+04    7.34382e+05    1.13225e+06   -7.82429e+04   -9.42948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32850e+04   -7.31837e+06    1.50365e+06   -5.81472e+06    4.53504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10105e+02   -2.24929e+02    2.47432e+00    6.09812e-06


DD  step 30369999  vol min/aver 0.713  load imb.: force  2.1%  pme mesh/force 0.552
           Step           Time
       30370000    60740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32110e+04    1.24421e+05    8.26774e+04    7.62675e+03   -2.33046e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55475e+04    7.32520e+05    1.14349e+06   -7.83236e+04   -9.44020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29343e+04   -7.31939e+06    1.50254e+06   -5.81685e+06    4.53676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09875e+02   -2.25393e+02    1.11349e+02    6.09654e-06


DD  step 30374999  vol min/aver 0.705  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       30375000    60750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36272e+04    1.23742e+05    8.22952e+04    7.22346e+03   -2.34955e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59842e+04    7.34050e+05    1.13538e+06   -7.82740e+04   -9.42756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30212e+04   -7.31400e+06    1.50499e+06   -5.80901e+06    4.53852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10380e+02   -2.25108e+02    3.23095e+01    6.05803e-06


DD  step 30379999  vol min/aver 0.717  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       30380000    60760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36492e+04    1.22620e+05    8.24361e+04    7.23773e+03   -2.32966e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57566e+04    7.34390e+05    1.13937e+06   -7.81257e+04   -9.43218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32900e+04   -7.31486e+06    1.50481e+06   -5.81004e+06    4.54006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.24257e+02    1.89014e+01    6.10936e-06


DD  step 30384999  vol min/aver 0.722  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       30385000    60770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34547e+04    1.23077e+05    8.27074e+04    7.67747e+03   -2.31560e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51365e+04    7.34237e+05    1.13707e+06   -7.82771e+04   -9.43455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30068e+04   -7.31962e+06    1.50022e+06   -5.81940e+06    4.54186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09397e+02   -2.25126e+02    1.13011e+00    6.03456e-06


DD  step 30389999  vol min/aver 0.709  load imb.: force  4.7%  pme mesh/force 0.576
           Step           Time
       30390000    60780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32664e+04    1.23367e+05    8.25881e+04    7.49430e+03   -2.32386e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57610e+04    7.34570e+05    1.13483e+06   -7.81930e+04   -9.42964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33282e+04   -7.31587e+06    1.50353e+06   -5.81233e+06    4.54356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10080e+02   -2.24643e+02    5.76840e+00    6.09197e-06


DD  step 30394999  vol min/aver 0.709  load imb.: force  2.6%  pme mesh/force 0.578
           Step           Time
       30395000    60790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37154e+04    1.23979e+05    8.25420e+04    7.39093e+03   -2.35221e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53663e+04    7.32858e+05    1.13688e+06   -7.81658e+04   -9.43016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30645e+04   -7.31606e+06    1.50602e+06   -5.81004e+06    4.54523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10593e+02   -2.24487e+02   -1.96224e+01    6.08558e-06


DD  step 30399999  vol min/aver 0.717  load imb.: force  3.3%  pme mesh/force 0.582
           Step           Time
       30400000    60800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29626e+04    1.22651e+05    8.24673e+04    7.47312e+03   -2.33349e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55812e+04    7.33547e+05    1.13333e+06   -7.81533e+04   -9.42714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30513e+04   -7.31757e+06    1.50059e+06   -5.81698e+06    4.54682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09472e+02   -2.24415e+02   -1.19741e+01    6.15399e-06


DD  step 30404999  vol min/aver 0.719  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       30405000    60810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33547e+04    1.22953e+05    8.23121e+04    7.34827e+03   -2.32635e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57885e+04    7.34987e+05    1.13924e+06   -7.81206e+04   -9.43135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33006e+04   -7.31345e+06    1.50395e+06   -5.80950e+06    4.54859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10167e+02   -2.24228e+02    2.51270e+01    6.09704e-06


DD  step 30409999  vol min/aver 0.738  load imb.: force  2.3%  pme mesh/force 0.571
           Step           Time
       30410000    60820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41503e+04    1.23629e+05    8.25780e+04    7.53640e+03   -2.32309e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.49596e+04    7.32412e+05    1.13623e+06   -7.80924e+04   -9.42622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34581e+04   -7.31259e+06    1.50420e+06   -5.80839e+06    4.55024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10217e+02   -2.24066e+02   -3.38283e+01    6.12424e-06


DD  step 30414999  vol min/aver 0.718  load imb.: force  2.7%  pme mesh/force 0.548
           Step           Time
       30415000    60830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33781e+04    1.23469e+05    8.25834e+04    7.49139e+03   -2.32728e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55628e+04    7.33557e+05    1.13552e+06   -7.81079e+04   -9.43231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33810e+04   -7.31875e+06    1.50008e+06   -5.81867e+06    4.55199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09367e+02   -2.24155e+02   -4.08244e+01    6.06436e-06


DD  step 30419999  vol min/aver 0.742  load imb.: force  2.8%  pme mesh/force 0.551
           Step           Time
       30420000    60840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33772e+04    1.23134e+05    8.24171e+04    7.23589e+03   -2.31457e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55010e+04    7.34973e+05    1.13654e+06   -7.81043e+04   -9.42795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28337e+04   -7.31319e+06    1.50408e+06   -5.80910e+06    4.55365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10194e+02   -2.24134e+02    2.87494e+01    6.10606e-06


DD  step 30424999  vol min/aver 0.721  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       30425000    60850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37382e+04    1.24046e+05    8.23950e+04    7.41223e+03   -2.34648e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57769e+04    7.34290e+05    1.13254e+06   -7.80716e+04   -9.42331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29364e+04   -7.31171e+06    1.50426e+06   -5.80745e+06    4.55546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10229e+02   -2.23947e+02   -1.50369e+01    6.10255e-06

Writing checkpoint, step 30426500 at Mon Jan 16 04:32:32 2023



DD  step 30429999  vol min/aver 0.727  load imb.: force  3.6%  pme mesh/force 0.576
           Step           Time
       30430000    60860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32935e+04    1.22050e+05    8.21614e+04    7.59975e+03   -2.28838e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54013e+04    7.34472e+05    1.13573e+06   -7.81365e+04   -9.43163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27189e+04   -7.31922e+06    1.50159e+06   -5.81764e+06    4.55698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09678e+02   -2.24319e+02   -4.98489e+00    6.12644e-06


DD  step 30434999  vol min/aver 0.737  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       30435000    60870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30746e+04    1.24492e+05    8.29371e+04    7.27998e+03   -2.30690e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58044e+04    7.33377e+05    1.13408e+06   -7.81980e+04   -9.42842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34455e+04   -7.31520e+06    1.50489e+06   -5.81031e+06    4.55874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10360e+02   -2.24672e+02   -4.96819e+00    6.09676e-06


DD  step 30439999  vol min/aver 0.731  load imb.: force  3.8%  pme mesh/force 0.580
           Step           Time
       30440000    60880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36787e+04    1.23428e+05    8.24105e+04    7.36832e+03   -2.31367e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58625e+04    7.33623e+05    1.13591e+06   -7.81428e+04   -9.42809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30370e+04   -7.31404e+06    1.50458e+06   -5.80946e+06    4.56047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10296e+02   -2.24355e+02    6.54402e+00    6.19955e-06


DD  step 30444999  vol min/aver 0.729  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       30445000    60890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30080e+04    1.23148e+05    8.25194e+04    7.62744e+03   -2.31011e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59230e+04    7.34636e+05    1.13748e+06   -7.81850e+04   -9.43286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28209e+04   -7.31698e+06    1.50179e+06   -5.81519e+06    4.56221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09720e+02   -2.24597e+02    6.45514e+01    6.12809e-06


DD  step 30449999  vol min/aver 0.727  load imb.: force  3.3%  pme mesh/force 0.555
           Step           Time
       30450000    60900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33080e+04    1.24005e+05    8.21599e+04    7.23788e+03   -2.32552e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56969e+04    7.33748e+05    1.13240e+06   -7.81368e+04   -9.42766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31610e+04   -7.31734e+06    1.50678e+06   -5.81056e+06    4.56390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10749e+02   -2.24321e+02   -3.36599e+01    6.08786e-06


DD  step 30454999  vol min/aver 0.705  load imb.: force  3.1%  pme mesh/force 0.553
           Step           Time
       30455000    60910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33898e+04    1.23113e+05    8.20305e+04    7.39156e+03   -2.29820e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56741e+04    7.35053e+05    1.14044e+06   -7.80954e+04   -9.43134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31036e+04   -7.31222e+06    1.50378e+06   -5.80843e+06    4.56567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10132e+02   -2.24083e+02    4.65991e+01    6.10931e-06


DD  step 30459999  vol min/aver 0.723  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       30460000    60920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29274e+04    1.22905e+05    8.25334e+04    7.37459e+03   -2.29788e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57567e+04    7.33917e+05    1.13491e+06   -7.81222e+04   -9.42908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32723e+04   -7.31659e+06    1.50568e+06   -5.81091e+06    4.56725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10522e+02   -2.24237e+02    1.14940e+01    6.13328e-06


DD  step 30464999  vol min/aver 0.717  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       30465000    60930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35795e+04    1.23289e+05    8.21497e+04    7.28975e+03   -2.30869e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53733e+04    7.33741e+05    1.13742e+06   -7.81981e+04   -9.43263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31914e+04   -7.31788e+06    1.50370e+06   -5.81418e+06    4.56910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10115e+02   -2.24672e+02    3.39664e+01    6.10536e-06


DD  step 30469999  vol min/aver 0.735  load imb.: force  3.7%  pme mesh/force 0.570
           Step           Time
       30470000    60940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41599e+04    1.23353e+05    8.20689e+04    7.45205e+03   -2.29631e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52989e+04    7.33651e+05    1.13476e+06   -7.81485e+04   -9.42867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29368e+04   -7.31610e+06    1.50539e+06   -5.81070e+06    4.57077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10464e+02   -2.24388e+02   -4.11385e+01    6.08254e-06


DD  step 30474999  vol min/aver 0.714  load imb.: force  3.2%  pme mesh/force 0.573
           Step           Time
       30475000    60950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.43898e+04    1.23129e+05    8.23769e+04    7.54187e+03   -2.30713e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52464e+04    7.33584e+05    1.13549e+06   -7.81289e+04   -9.42173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28740e+04   -7.30830e+06    1.50496e+06   -5.80334e+06    4.57245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10374e+02   -2.24275e+02   -3.56746e+01    6.05440e-06


DD  step 30479999  vol min/aver 0.724  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       30480000    60960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31683e+04    1.23912e+05    8.24086e+04    7.35823e+03   -2.32971e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53634e+04    7.33872e+05    1.13472e+06   -7.81552e+04   -9.42755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34108e+04   -7.31479e+06    1.50566e+06   -5.80913e+06    4.57422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10519e+02   -2.24426e+02    2.19334e+01    6.10199e-06


DD  step 30484999  vol min/aver 0.706  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       30485000    60970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41599e+04    1.23597e+05    8.25432e+04    7.35210e+03   -2.31759e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52424e+04    7.33398e+05    1.13718e+06   -7.82091e+04   -9.43080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34356e+04   -7.31527e+06    1.50230e+06   -5.81297e+06    4.57598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09825e+02   -2.24735e+02    1.75749e+01    6.12012e-06


DD  step 30489999  vol min/aver 0.711  load imb.: force  3.3%  pme mesh/force 0.574
           Step           Time
       30490000    60980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31214e+04    1.24035e+05    8.20597e+04    7.33668e+03   -2.31308e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54819e+04    7.34654e+05    1.13254e+06   -7.81675e+04   -9.42629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27129e+04   -7.31564e+06    1.50341e+06   -5.81223e+06    4.57759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10055e+02   -2.24497e+02   -1.56484e+01    6.13138e-06


DD  step 30494999  vol min/aver 0.724  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       30495000    60990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30834e+04    1.23509e+05    8.21642e+04    7.51626e+03   -2.31559e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53358e+04    7.33840e+05    1.13261e+06   -7.82046e+04   -9.42701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29493e+04   -7.31736e+06    1.49970e+06   -5.81766e+06    4.57939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09289e+02   -2.24710e+02   -4.84253e+01    6.07032e-06


DD  step 30499999  vol min/aver 0.731  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       30500000    61000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34568e+04    1.23621e+05    8.19475e+04    7.23794e+03   -2.28346e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54394e+04    7.33486e+05    1.13513e+06   -7.81631e+04   -9.42746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29806e+04   -7.31516e+06    1.50195e+06   -5.81322e+06    4.58105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09753e+02   -2.24471e+02   -2.34413e+01    6.11525e-06


DD  step 30504999  vol min/aver 0.730  load imb.: force  3.3%  pme mesh/force 0.561
           Step           Time
       30505000    61010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39594e+04    1.23608e+05    8.23168e+04    7.38076e+03   -2.30619e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57703e+04    7.34279e+05    1.13460e+06   -7.82054e+04   -9.42740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29604e+04   -7.31379e+06    1.50554e+06   -5.80825e+06    4.58281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10493e+02   -2.24714e+02   -2.96909e+01    6.11617e-06


DD  step 30509999  vol min/aver 0.717  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       30510000    61020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30915e+04    1.23080e+05    8.23447e+04    7.27961e+03   -2.28191e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54765e+04    7.34067e+05    1.13719e+06   -7.81938e+04   -9.42671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27955e+04   -7.31240e+06    1.50312e+06   -5.80928e+06    4.58449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09994e+02   -2.24648e+02    4.11348e+01    6.14126e-06


DD  step 30514999  vol min/aver 0.736  load imb.: force  3.7%  pme mesh/force 0.571
           Step           Time
       30515000    61030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38306e+04    1.23379e+05    8.18731e+04    7.40215e+03   -2.31319e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54489e+04    7.32866e+05    1.13647e+06   -7.82057e+04   -9.43542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30803e+04   -7.32240e+06    1.50444e+06   -5.81797e+06    4.58617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10266e+02   -2.24716e+02   -1.50616e+01    6.04391e-06


DD  step 30519999  vol min/aver 0.730  load imb.: force  3.3%  pme mesh/force 0.559
           Step           Time
       30520000    61040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32466e+04    1.22825e+05    8.24381e+04    7.22495e+03   -2.29726e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55671e+04    7.32958e+05    1.12972e+06   -7.80697e+04   -9.42109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32031e+04   -7.31495e+06    1.50230e+06   -5.81264e+06    4.58780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09826e+02   -2.23936e+02   -6.40288e+01    6.12039e-06


DD  step 30524999  vol min/aver 0.717  load imb.: force  3.8%  pme mesh/force 0.556
           Step           Time
       30525000    61050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36746e+04    1.23745e+05    8.24492e+04    7.33414e+03   -2.27017e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55632e+04    7.32029e+05    1.13244e+06   -7.81929e+04   -9.42412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27864e+04   -7.31499e+06    1.50827e+06   -5.80673e+06    4.58950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11056e+02   -2.24642e+02   -7.06313e+00    6.16951e-06


DD  step 30529999  vol min/aver 0.714  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       30530000    61060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34184e+04    1.23682e+05    8.23478e+04    7.51604e+03   -2.29071e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56302e+04    7.33217e+05    1.13460e+06   -7.81398e+04   -9.42598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28635e+04   -7.31375e+06    1.50046e+06   -5.81329e+06    4.59136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09446e+02   -2.24338e+02   -1.08084e+01    6.04710e-06


DD  step 30534999  vol min/aver 0.727  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       30535000    61070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33596e+04    1.22582e+05    8.24766e+04    7.68372e+03   -2.30939e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56703e+04    7.32537e+05    1.13880e+06   -7.81560e+04   -9.43192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32998e+04   -7.31676e+06    1.50720e+06   -5.80956e+06    4.59294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10836e+02   -2.24431e+02    5.72010e+01    6.04819e-06


DD  step 30539999  vol min/aver 0.710  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       30540000    61080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32000e+04    1.24513e+05    8.25138e+04    7.45176e+03   -2.29575e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55918e+04    7.32879e+05    1.13841e+06   -7.81678e+04   -9.42963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32059e+04   -7.31299e+06    1.50618e+06   -5.80681e+06    4.59472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10625e+02   -2.24498e+02    2.31526e+01    6.15880e-06


DD  step 30544999  vol min/aver 0.711  load imb.: force  2.5%  pme mesh/force 0.552
           Step           Time
       30545000    61090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38177e+04    1.23069e+05    8.25725e+04    7.28878e+03   -2.30279e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53167e+04    7.33115e+05    1.13689e+06   -7.82308e+04   -9.43294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33393e+04   -7.31878e+06    1.50255e+06   -5.81623e+06    4.59637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09878e+02   -2.24860e+02   -3.38267e+01    6.11305e-06


DD  step 30549999  vol min/aver 0.712  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       30550000    61100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32059e+04    1.22835e+05    8.20876e+04    7.27881e+03   -2.31022e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54734e+04    7.34223e+05    1.13584e+06   -7.82330e+04   -9.43076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29574e+04   -7.31819e+06    1.50302e+06   -5.81518e+06    4.59800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09974e+02   -2.24873e+02   -1.17130e+01    6.08894e-06


DD  step 30554999  vol min/aver 0.702  load imb.: force  3.0%  pme mesh/force 0.555
           Step           Time
       30555000    61110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34842e+04    1.23624e+05    8.27043e+04    7.39493e+03   -2.27955e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57858e+04    7.32953e+05    1.13528e+06   -7.82032e+04   -9.42836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32180e+04   -7.31491e+06    1.50518e+06   -5.80974e+06    4.59977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10419e+02   -2.24701e+02    1.96033e+01    6.16217e-06


DD  step 30559999  vol min/aver 0.691  load imb.: force  3.4%  pme mesh/force 0.578
           Step           Time
       30560000    61120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39160e+04    1.23135e+05    8.25501e+04    7.17754e+03   -2.29197e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53702e+04    7.33393e+05    1.13414e+06   -7.81574e+04   -9.42985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28528e+04   -7.31839e+06    1.50450e+06   -5.81390e+06    4.60141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10279e+02   -2.24439e+02   -6.19295e+01    6.08513e-06

Writing checkpoint, step 30562200 at Mon Jan 16 04:47:32 2023



DD  step 30564999  vol min/aver 0.698  load imb.: force  2.8%  pme mesh/force 0.575
           Step           Time
       30565000    61130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36305e+04    1.23715e+05    8.19725e+04    7.04494e+03   -2.28222e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52244e+04    7.33880e+05    1.13761e+06   -7.80801e+04   -9.43169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34424e+04   -7.31607e+06    1.50716e+06   -5.80892e+06    4.60326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10827e+02   -2.23996e+02    1.82033e+00    6.11150e-06


DD  step 30569999  vol min/aver 0.712  load imb.: force  2.1%  pme mesh/force 0.549
           Step           Time
       30570000    61140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33337e+04    1.24107e+05    8.22771e+04    7.41636e+03   -2.27689e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52351e+04    7.32966e+05    1.13552e+06   -7.82603e+04   -9.42885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29606e+04   -7.31606e+06    1.50440e+06   -5.81166e+06    4.60496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10259e+02   -2.25029e+02   -9.39366e+00    6.09461e-06


DD  step 30574999  vol min/aver 0.711  load imb.: force  1.9%  pme mesh/force 0.550
           Step           Time
       30575000    61150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40121e+04    1.24159e+05    8.21206e+04    7.54525e+03   -2.29100e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52982e+04    7.32260e+05    1.13648e+06   -7.81017e+04   -9.42402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29649e+04   -7.31019e+06    1.50174e+06   -5.80845e+06    4.60665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09711e+02   -2.24119e+02   -4.87722e+01    6.10088e-06


DD  step 30579999  vol min/aver 0.744  load imb.: force  3.3%  pme mesh/force 0.560
           Step           Time
       30580000    61160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29374e+04    1.21940e+05    8.22379e+04    7.23764e+03   -2.25538e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55828e+04    7.33745e+05    1.14028e+06   -7.82202e+04   -9.43606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29961e+04   -7.31987e+06    1.50633e+06   -5.81354e+06    4.60820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10658e+02   -2.24799e+02    4.39475e+01    6.17873e-06


DD  step 30584999  vol min/aver 0.721  load imb.: force  1.8%  pme mesh/force 0.556
           Step           Time
       30585000    61170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37019e+04    1.23780e+05    8.27918e+04    7.37161e+03   -2.28504e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55902e+04    7.31137e+05    1.13696e+06   -7.81620e+04   -9.42805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34557e+04   -7.31428e+06    1.49969e+06   -5.81459e+06    4.61007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09286e+02   -2.24465e+02   -2.19481e+01    6.11396e-06


DD  step 30589999  vol min/aver 0.718  load imb.: force  2.3%  pme mesh/force 0.549
           Step           Time
       30590000    61180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33256e+04    1.22743e+05    8.23768e+04    7.54862e+03   -2.29777e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55452e+04    7.33358e+05    1.13070e+06   -7.80786e+04   -9.42404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29750e+04   -7.31653e+06    1.50201e+06   -5.81452e+06    4.61173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09766e+02   -2.23987e+02   -7.52129e+01    6.14610e-06


DD  step 30594999  vol min/aver 0.731  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       30595000    61190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30418e+04    1.22961e+05    8.24413e+04    7.22425e+03   -2.29831e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53267e+04    7.34073e+05    1.13662e+06   -7.81692e+04   -9.42888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29259e+04   -7.31542e+06    1.50369e+06   -5.81173e+06    4.61344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10112e+02   -2.24506e+02    1.10609e+01    6.10153e-06


DD  step 30599999  vol min/aver 0.712  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       30600000    61200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31283e+04    1.24193e+05    8.22733e+04    7.35498e+03   -2.29001e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57047e+04    7.33283e+05    1.13738e+06   -7.82039e+04   -9.43260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31546e+04   -7.31724e+06    1.50635e+06   -5.81089e+06    4.61517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10661e+02   -2.24705e+02    3.56940e+01    6.04198e-06


DD  step 30604999  vol min/aver 0.724  load imb.: force  3.4%  pme mesh/force 0.574
           Step           Time
       30605000    61210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37671e+04    1.24283e+05    8.26829e+04    7.54616e+03   -2.30037e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51899e+04    7.32549e+05    1.13614e+06   -7.81525e+04   -9.42931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29940e+04   -7.31532e+06    1.50273e+06   -5.81259e+06    4.61693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09915e+02   -2.24410e+02   -2.31451e+01    6.08089e-06


DD  step 30609999  vol min/aver 0.724  load imb.: force  3.8%  pme mesh/force 0.579
           Step           Time
       30610000    61220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27841e+04    1.24298e+05    8.27197e+04    7.39664e+03   -2.29643e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52014e+04    7.32743e+05    1.13912e+06   -7.83251e+04   -9.43673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30230e+04   -7.32074e+06    1.50259e+06   -5.81815e+06    4.61869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09885e+02   -2.25402e+02    4.98718e+01    6.10506e-06


DD  step 30614999  vol min/aver 0.712  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       30615000    61230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34131e+04    1.23522e+05    8.22327e+04    7.36589e+03   -2.29930e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56088e+04    7.33426e+05    1.13094e+06   -7.81091e+04   -9.42108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31503e+04   -7.31253e+06    1.50357e+06   -5.80895e+06    4.62034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10088e+02   -2.24162e+02   -3.95874e+01    6.12311e-06


DD  step 30619999  vol min/aver 0.709  load imb.: force  3.4%  pme mesh/force 0.571
           Step           Time
       30620000    61240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31529e+04    1.22103e+05    8.26419e+04    7.62677e+03   -2.27223e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55667e+04    7.34169e+05    1.13816e+06   -7.82249e+04   -9.43664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29334e+04   -7.32124e+06    1.50496e+06   -5.81627e+06    4.62198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10375e+02   -2.24826e+02    1.87226e+01    6.08017e-06


DD  step 30624999  vol min/aver 0.711  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       30625000    61250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26853e+04    1.22504e+05    8.24975e+04    7.24738e+03   -2.30551e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56826e+04    7.34245e+05    1.13198e+06   -7.82021e+04   -9.42901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32927e+04   -7.32014e+06    1.50259e+06   -5.81755e+06    4.62369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09885e+02   -2.24695e+02   -2.76853e+01    6.11203e-06


DD  step 30629999  vol min/aver 0.713  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       30630000    61260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30364e+04    1.23040e+05    8.24983e+04    7.34611e+03   -2.31433e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54379e+04    7.32708e+05    1.13312e+06   -7.81266e+04   -9.43032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30591e+04   -7.32134e+06    1.50374e+06   -5.81760e+06    4.62540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10122e+02   -2.24262e+02   -7.70188e+01    6.12590e-06


DD  step 30634999  vol min/aver 0.729  load imb.: force  2.1%  pme mesh/force 0.548
           Step           Time
       30635000    61270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33721e+04    1.23372e+05    8.26910e+04    7.36372e+03   -2.28085e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57216e+04    7.33074e+05    1.13790e+06   -7.82350e+04   -9.43256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31211e+04   -7.31699e+06    1.50130e+06   -5.81569e+06    4.62708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09619e+02   -2.24884e+02    4.91733e+01    6.09651e-06


DD  step 30639999  vol min/aver 0.739  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       30640000    61280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37164e+04    1.23222e+05    8.23806e+04    7.42863e+03   -2.27686e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53197e+04    7.33077e+05    1.13660e+06   -7.81402e+04   -9.43245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31718e+04   -7.31844e+06    1.50295e+06   -5.81549e+06    4.62874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09960e+02   -2.24340e+02   -3.21179e+01    6.18720e-06


DD  step 30644999  vol min/aver 0.718  load imb.: force  2.8%  pme mesh/force 0.550
           Step           Time
       30645000    61290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34204e+04    1.22617e+05    8.26449e+04    7.48346e+03   -2.26459e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55879e+04    7.33582e+05    1.13154e+06   -7.80962e+04   -9.42185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35127e+04   -7.31220e+06    1.50178e+06   -5.81042e+06    4.63043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09718e+02   -2.24088e+02   -5.20885e+01    6.14918e-06


DD  step 30649999  vol min/aver 0.706  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       30650000    61300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34655e+04    1.23164e+05    8.23681e+04    7.50515e+03   -2.28950e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56708e+04    7.33823e+05    1.13380e+06   -7.81915e+04   -9.42802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31769e+04   -7.31614e+06    1.50555e+06   -5.81059e+06    4.63222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10495e+02   -2.24634e+02   -6.64783e+00    6.12356e-06


DD  step 30654999  vol min/aver 0.726  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       30655000    61310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34892e+04    1.23065e+05    8.26927e+04    7.39550e+03   -2.28341e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56953e+04    7.32431e+05    1.13846e+06   -7.81732e+04   -9.43152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31764e+04   -7.31612e+06    1.50410e+06   -5.81203e+06    4.63384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10197e+02   -2.24529e+02    3.56884e+01    6.14290e-06


DD  step 30659999  vol min/aver 0.731  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       30660000    61320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32646e+04    1.23567e+05    8.24904e+04    7.38028e+03   -2.29892e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57047e+04    7.33168e+05    1.13225e+06   -7.81658e+04   -9.42681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30944e+04   -7.31705e+06    1.50140e+06   -5.81564e+06    4.63559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09641e+02   -2.24487e+02   -3.23393e+01    6.10154e-06


DD  step 30664999  vol min/aver 0.737  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       30665000    61330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30018e+04    1.23182e+05    8.32428e+04    7.50364e+03   -2.31897e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55122e+04    7.34190e+05    1.13858e+06   -7.81853e+04   -9.43272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32795e+04   -7.31561e+06    1.50301e+06   -5.81260e+06    4.63714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09971e+02   -2.24599e+02    5.96464e+01    6.10615e-06


DD  step 30669999  vol min/aver 0.729  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       30670000    61340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32619e+04    1.24118e+05    8.23921e+04    7.31607e+03   -2.31407e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54503e+04    7.32151e+05    1.14051e+06   -7.82322e+04   -9.43118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33201e+04   -7.31403e+06    1.50461e+06   -5.80942e+06    4.63896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10302e+02   -2.24868e+02    3.35447e+01    6.16030e-06


DD  step 30674999  vol min/aver 0.735  load imb.: force  2.8%  pme mesh/force 0.576
           Step           Time
       30675000    61350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33944e+04    1.22734e+05    8.26668e+04    7.40369e+03   -2.30660e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57979e+04    7.33316e+05    1.13563e+06   -7.82518e+04   -9.42966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24880e+04   -7.31754e+06    1.50500e+06   -5.81255e+06    4.64063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10382e+02   -2.24981e+02    3.43286e+00    6.09999e-06


DD  step 30679999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       30680000    61360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36774e+04    1.23517e+05    8.23839e+04    7.27851e+03   -2.30844e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57073e+04    7.31955e+05    1.13599e+06   -7.82161e+04   -9.43110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27749e+04   -7.31911e+06    1.50477e+06   -5.81435e+06    4.64234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10334e+02   -2.24776e+02   -2.19299e-01    6.06037e-06


DD  step 30684999  vol min/aver 0.727  load imb.: force  2.6%  pme mesh/force 0.551
           Step           Time
       30685000    61370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33809e+04    1.23022e+05    8.21345e+04    7.49614e+03   -2.27761e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55244e+04    7.33744e+05    1.14047e+06   -7.82063e+04   -9.43260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33508e+04   -7.31447e+06    1.49996e+06   -5.81451e+06    4.64401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09344e+02   -2.24719e+02    5.60963e+01    6.13967e-06


DD  step 30689999  vol min/aver 0.727  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       30690000    61380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36657e+04    1.22636e+05    8.25871e+04    7.34288e+03   -2.28790e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56827e+04    7.33569e+05    1.13503e+06   -7.81598e+04   -9.42747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30835e+04   -7.31491e+06    1.49963e+06   -5.81527e+06    4.64582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09276e+02   -2.24452e+02   -9.03722e+00    6.05979e-06


DD  step 30694999  vol min/aver 0.692  load imb.: force  3.2%  pme mesh/force 0.566
           Step           Time
       30695000    61390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27365e+04    1.24336e+05    8.25521e+04    7.68164e+03   -2.30347e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56852e+04    7.33093e+05    1.13359e+06   -7.81369e+04   -9.42350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34797e+04   -7.31151e+06    1.50500e+06   -5.80651e+06    4.64744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10382e+02   -2.24321e+02    2.71771e+01    6.07874e-06

Writing checkpoint, step 30697850 at Mon Jan 16 05:02:32 2023



DD  step 30699999  vol min/aver 0.735  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       30700000    61400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29494e+04    1.23039e+05    8.25441e+04    7.51346e+03   -2.29033e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55313e+04    7.33506e+05    1.13507e+06   -7.81839e+04   -9.42793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27627e+04   -7.31610e+06    1.50216e+06   -5.81394e+06    4.64907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09797e+02   -2.24591e+02   -1.28917e+01    6.14732e-06


DD  step 30704999  vol min/aver 0.741  load imb.: force  4.7%  pme mesh/force 0.580
           Step           Time
       30705000    61410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35962e+04    1.23368e+05    8.23598e+04    7.40613e+03   -2.27455e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57533e+04    7.32661e+05    1.13356e+06   -7.82288e+04   -9.42563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31886e+04   -7.31471e+06    1.50365e+06   -5.81106e+06    4.65084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10104e+02   -2.24848e+02    1.62563e+01    6.15720e-06


DD  step 30709999  vol min/aver 0.717  load imb.: force  3.1%  pme mesh/force 0.552
           Step           Time
       30710000    61420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33586e+04    1.23320e+05    8.25584e+04    7.39105e+03   -2.30810e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55419e+04    7.33244e+05    1.13352e+06   -7.81742e+04   -9.42393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31294e+04   -7.31312e+06    1.50136e+06   -5.81177e+06    4.65261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09631e+02   -2.24535e+02   -1.33199e+01    6.15071e-06


DD  step 30714999  vol min/aver 0.726  load imb.: force  2.5%  pme mesh/force 0.550
           Step           Time
       30715000    61430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35410e+04    1.23240e+05    8.27222e+04    7.40101e+03   -2.28318e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55221e+04    7.33524e+05    1.13470e+06   -7.82135e+04   -9.42711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30654e+04   -7.31444e+06    1.50318e+06   -5.81126e+06    4.65429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10007e+02   -2.24761e+02   -4.01956e+00    6.10728e-06


DD  step 30719999  vol min/aver 0.721  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       30720000    61440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35112e+04    1.23562e+05    8.24698e+04    7.26605e+03   -2.28496e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54163e+04    7.33508e+05    1.13506e+06   -7.81895e+04   -9.42855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30757e+04   -7.31572e+06    1.50197e+06   -5.81375e+06    4.65591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09757e+02   -2.24623e+02   -1.34945e+01    6.08590e-06


DD  step 30724999  vol min/aver 0.733  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       30725000    61450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.24567e+04    1.22605e+05    8.23445e+04    7.54477e+03   -2.28857e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59437e+04    7.33882e+05    1.13611e+06   -7.81031e+04   -9.43244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27949e+04   -7.31975e+06    1.50271e+06   -5.81703e+06    4.65748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09911e+02   -2.24127e+02   -2.20966e+01    6.09356e-06


DD  step 30729999  vol min/aver 0.738  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       30730000    61460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36806e+04    1.24361e+05    8.27768e+04    7.59379e+03   -2.30523e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53228e+04    7.32997e+05    1.13708e+06   -7.82127e+04   -9.42571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32166e+04   -7.30995e+06    1.50721e+06   -5.80274e+06    4.65935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10838e+02   -2.24756e+02    4.51380e+01    6.11515e-06


DD  step 30734999  vol min/aver 0.718  load imb.: force  2.9%  pme mesh/force 0.552
           Step           Time
       30735000    61470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29755e+04    1.23012e+05    8.24552e+04    7.36217e+03   -2.28799e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57499e+04    7.33967e+05    1.13684e+06   -7.82711e+04   -9.43613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31194e+04   -7.32180e+06    1.50371e+06   -5.81810e+06    4.66101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10116e+02   -2.25092e+02    2.50391e+01    6.06587e-06


DD  step 30739999  vol min/aver 0.735  load imb.: force  3.4%  pme mesh/force 0.569
           Step           Time
       30740000    61480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31030e+04    1.23799e+05    8.25004e+04    7.47430e+03   -2.28570e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56603e+04    7.34369e+05    1.14164e+06   -7.81300e+04   -9.43850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27550e+04   -7.31818e+06    1.50624e+06   -5.81194e+06    4.66267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10638e+02   -2.24282e+02    6.13953e+01    6.11597e-06


DD  step 30744999  vol min/aver 0.727  load imb.: force  3.1%  pme mesh/force 0.555
           Step           Time
       30745000    61490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32017e+04    1.23098e+05    8.22015e+04    7.42649e+03   -2.27800e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54108e+04    7.34790e+05    1.13517e+06   -7.81830e+04   -9.43136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34174e+04   -7.31761e+06    1.49997e+06   -5.81764e+06    4.66436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09345e+02   -2.24586e+02    4.47160e+00    6.10451e-06


DD  step 30749999  vol min/aver 0.746  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       30750000    61500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31725e+04    1.23255e+05    8.23301e+04    7.37618e+03   -2.26715e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58654e+04    7.33626e+05    1.13204e+06   -7.81812e+04   -9.42246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32749e+04   -7.31237e+06    1.50419e+06   -5.80818e+06    4.66602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10216e+02   -2.24575e+02   -1.13704e+01    6.14414e-06


DD  step 30754999  vol min/aver 0.749  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       30755000    61510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37230e+04    1.22908e+05    8.24863e+04    7.43792e+03   -2.29722e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54753e+04    7.34453e+05    1.13981e+06   -7.82333e+04   -9.43162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30981e+04   -7.31343e+06    1.50398e+06   -5.80945e+06    4.66786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10173e+02   -2.24874e+02    4.49420e+01    6.05118e-06


DD  step 30759999  vol min/aver 0.740  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       30760000    61520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37048e+04    1.22703e+05    8.24865e+04    7.19962e+03   -2.29244e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54032e+04    7.33966e+05    1.13477e+06   -7.81053e+04   -9.42379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31405e+04   -7.31145e+06    1.50065e+06   -5.81080e+06    4.66943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09485e+02   -2.24140e+02   -8.96782e+00    6.10467e-06


DD  step 30764999  vol min/aver 0.750  load imb.: force  3.2%  pme mesh/force 0.552
           Step           Time
       30765000    61530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40161e+04    1.23319e+05    8.26260e+04    7.36332e+03   -2.28598e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54072e+04    7.32839e+05    1.13070e+06   -7.82030e+04   -9.41636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30769e+04   -7.30807e+06    1.50675e+06   -5.80132e+06    4.67118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10744e+02   -2.24701e+02   -2.09238e+01    6.17509e-06


DD  step 30769999  vol min/aver 0.727  load imb.: force  3.0%  pme mesh/force 0.546
           Step           Time
       30770000    61540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.43792e+04    1.23137e+05    8.21920e+04    7.39373e+03   -2.29302e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54592e+04    7.33437e+05    1.13183e+06   -7.81694e+04   -9.42126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32344e+04   -7.31130e+06    1.50241e+06   -5.80889e+06    4.67293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09849e+02   -2.24507e+02   -4.74194e+01    6.08162e-06


DD  step 30774999  vol min/aver 0.728  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       30775000    61550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33021e+04    1.22105e+05    8.24506e+04    7.39751e+03   -2.29049e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53846e+04    7.33581e+05    1.13577e+06   -7.81266e+04   -9.42685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31394e+04   -7.31475e+06    1.49839e+06   -5.81637e+06    4.67461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09019e+02   -2.24262e+02   -6.93851e+01    6.13091e-06


DD  step 30779999  vol min/aver 0.732  load imb.: force  2.0%  pme mesh/force 0.560
           Step           Time
       30780000    61560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34487e+04    1.23276e+05    8.16222e+04    7.48608e+03   -2.27986e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55518e+04    7.32674e+05    1.13323e+06   -7.81599e+04   -9.42589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30484e+04   -7.31651e+06    1.50278e+06   -5.81373e+06    4.67627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09924e+02   -2.24453e+02   -1.83407e+01    6.10368e-06


DD  step 30784999  vol min/aver 0.735  load imb.: force  4.2%  pme mesh/force 0.575
           Step           Time
       30785000    61570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34880e+04    1.22508e+05    8.24827e+04    7.73834e+03   -2.28506e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55459e+04    7.32732e+05    1.14102e+06   -7.82378e+04   -9.43552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29810e+04   -7.31811e+06    1.50435e+06   -5.81376e+06    4.67800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10248e+02   -2.24900e+02    5.42494e+01    6.05089e-06


DD  step 30789999  vol min/aver 0.732  load imb.: force  3.3%  pme mesh/force 0.566
           Step           Time
       30790000    61580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37333e+04    1.23086e+05    8.20732e+04    7.50223e+03   -2.28767e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54718e+04    7.33565e+05    1.13158e+06   -7.81425e+04   -9.42139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28736e+04   -7.31252e+06    1.50181e+06   -5.81071e+06    4.67972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09725e+02   -2.24353e+02   -9.05951e+01    6.10193e-06


DD  step 30794999  vol min/aver 0.727  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       30795000    61590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37411e+04    1.22351e+05    8.28506e+04    7.50820e+03   -2.28199e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54753e+04    7.34124e+05    1.13425e+06   -7.81695e+04   -9.42693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32890e+04   -7.31433e+06    1.50304e+06   -5.81130e+06    4.68141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09978e+02   -2.24508e+02   -2.13280e+01    6.05188e-06


DD  step 30799999  vol min/aver 0.719  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       30800000    61600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28251e+04    1.24217e+05    8.22748e+04    7.43189e+03   -2.28875e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52275e+04    7.33355e+05    1.13703e+06   -7.82097e+04   -9.43204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34542e+04   -7.31731e+06    1.50453e+06   -5.81279e+06    4.68307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10285e+02   -2.24739e+02    4.04185e+00    6.04575e-06


DD  step 30804999  vol min/aver 0.723  load imb.: force  2.4%  pme mesh/force 0.547
           Step           Time
       30805000    61610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42471e+04    1.23031e+05    8.20827e+04    7.51688e+03   -2.31159e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52579e+04    7.32601e+05    1.13457e+06   -7.81967e+04   -9.42212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29211e+04   -7.31120e+06    1.50347e+06   -5.80773e+06    4.68474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10068e+02   -2.24664e+02   -1.25779e+01    6.06996e-06


DD  step 30809999  vol min/aver 0.739  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       30810000    61620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30140e+04    1.22342e+05    8.24440e+04    7.38414e+03   -2.30963e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56234e+04    7.33276e+05    1.13446e+06   -7.82294e+04   -9.42956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31247e+04   -7.31923e+06    1.50279e+06   -5.81644e+06    4.68648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09927e+02   -2.24852e+02    2.21382e+01    6.05404e-06


DD  step 30814999  vol min/aver 0.735  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       30815000    61630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34425e+04    1.24378e+05    8.25978e+04    7.52217e+03   -2.31379e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55342e+04    7.33457e+05    1.13326e+06   -7.81929e+04   -9.42445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30267e+04   -7.31256e+06    1.50250e+06   -5.81006e+06    4.68835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09867e+02   -2.24643e+02   -2.45805e+01    6.10802e-06


DD  step 30819999  vol min/aver 0.724  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       30820000    61640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34194e+04    1.23339e+05    8.25239e+04    7.47240e+03   -2.32895e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56474e+04    7.32690e+05    1.13332e+06   -7.82208e+04   -9.42520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29345e+04   -7.31537e+06    1.50209e+06   -5.81328e+06    4.68995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09781e+02   -2.24803e+02   -6.21486e+00    6.11124e-06


DD  step 30824999  vol min/aver 0.734  load imb.: force  3.1%  pme mesh/force 0.559
           Step           Time
       30825000    61650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33415e+04    1.23596e+05    8.26069e+04    7.28761e+03   -2.29290e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51649e+04    7.32543e+05    1.13290e+06   -7.80863e+04   -9.42352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29771e+04   -7.31411e+06    1.50263e+06   -5.81148e+06    4.69166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09893e+02   -2.24031e+02   -5.33760e+01    6.12104e-06


DD  step 30829999  vol min/aver 0.732  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       30830000    61660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38692e+04    1.22976e+05    8.25462e+04    7.35718e+03   -2.30518e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55649e+04    7.31997e+05    1.13616e+06   -7.81606e+04   -9.42849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31128e+04   -7.31612e+06    1.50546e+06   -5.81067e+06    4.69333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10477e+02   -2.24457e+02   -1.20534e+00    6.07508e-06

Writing checkpoint, step 30833650 at Mon Jan 16 05:17:32 2023



DD  step 30834999  vol min/aver 0.745  load imb.: force  2.3%  pme mesh/force 0.547
           Step           Time
       30835000    61670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35386e+04    1.23409e+05    8.23496e+04    7.55687e+03   -2.26099e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56058e+04    7.34672e+05    1.13853e+06   -7.82530e+04   -9.43092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33232e+04   -7.31281e+06    1.50796e+06   -5.80485e+06    4.69504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10992e+02   -2.24988e+02    5.63180e+01    6.09225e-06


DD  step 30839999  vol min/aver 0.727  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       30840000    61680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36542e+04    1.23084e+05    8.21989e+04    7.48268e+03   -2.29825e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55671e+04    7.32093e+05    1.13750e+06   -7.81385e+04   -9.43216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26284e+04   -7.31907e+06    1.50305e+06   -5.81602e+06    4.69675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09981e+02   -2.24330e+02   -1.47223e+01    6.08434e-06


DD  step 30844999  vol min/aver 0.709  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       30845000    61690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36009e+04    1.22681e+05    8.20890e+04    7.32264e+03   -2.30538e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54059e+04    7.32993e+05    1.13892e+06   -7.81870e+04   -9.43527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34596e+04   -7.32004e+06    1.50133e+06   -5.81871e+06    4.69841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09625e+02   -2.24609e+02    9.94858e-01    6.09120e-06


DD  step 30849999  vol min/aver 0.735  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       30850000    61700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29224e+04    1.22548e+05    8.29015e+04    7.45821e+03   -2.32489e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58690e+04    7.34093e+05    1.13632e+06   -7.80874e+04   -9.42954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28848e+04   -7.31588e+06    1.50940e+06   -5.80648e+06    4.70004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11289e+02   -2.24037e+02   -6.62061e+00    6.10783e-06


DD  step 30854999  vol min/aver 0.745  load imb.: force  2.7%  pme mesh/force 0.546
           Step           Time
       30855000    61710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30977e+04    1.23008e+05    8.26487e+04    7.35832e+03   -2.31447e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59482e+04    7.33238e+05    1.13270e+06   -7.82141e+04   -9.41941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33051e+04   -7.30946e+06    1.50406e+06   -5.80541e+06    4.70195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10188e+02   -2.24764e+02    2.76121e+01    6.05833e-06


DD  step 30859999  vol min/aver 0.749  load imb.: force  2.9%  pme mesh/force 0.553
           Step           Time
       30860000    61720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35459e+04    1.22696e+05    8.31258e+04    7.21935e+03   -2.31089e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56117e+04    7.32854e+05    1.13403e+06   -7.82228e+04   -9.42482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28163e+04   -7.31426e+06    1.50088e+06   -5.81337e+06    4.70360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09534e+02   -2.24814e+02    1.94616e+01    6.09628e-06


DD  step 30864999  vol min/aver 0.751  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       30865000    61730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34590e+04    1.23810e+05    8.21831e+04    7.52430e+03   -2.25552e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56942e+04    7.33201e+05    1.13063e+06   -7.81850e+04   -9.42286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31470e+04   -7.31395e+06    1.50440e+06   -5.80956e+06    4.70535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10258e+02   -2.24597e+02   -1.93819e+01    6.09600e-06


DD  step 30869999  vol min/aver 0.745  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       30870000    61740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38835e+04    1.22744e+05    8.18051e+04    7.25508e+03   -2.30178e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55088e+04    7.33021e+05    1.13194e+06   -7.81329e+04   -9.42518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30803e+04   -7.31710e+06    1.50343e+06   -5.81367e+06    4.70693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10058e+02   -2.24298e+02   -6.57592e+01    6.11318e-06


DD  step 30874999  vol min/aver 0.711  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       30875000    61750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36324e+04    1.24133e+05    8.15984e+04    7.27690e+03   -2.27663e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56146e+04    7.33891e+05    1.13830e+06   -7.82021e+04   -9.43273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31459e+04   -7.31610e+06    1.50587e+06   -5.81024e+06    4.70869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10562e+02   -2.24695e+02    3.93855e+01    6.18688e-06


DD  step 30879999  vol min/aver 0.730  load imb.: force  4.6%  pme mesh/force 0.571
           Step           Time
       30880000    61760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33611e+04    1.23458e+05    8.19085e+04    7.46676e+03   -2.28339e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57434e+04    7.32704e+05    1.13167e+06   -7.81131e+04   -9.42444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30022e+04   -7.31608e+06    1.50410e+06   -5.81198e+06    4.71022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10197e+02   -2.24185e+02   -4.19557e+01    6.03714e-06


DD  step 30884999  vol min/aver 0.726  load imb.: force  2.6%  pme mesh/force 0.544
           Step           Time
       30885000    61770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35125e+04    1.24098e+05    8.24056e+04    7.62425e+03   -2.29362e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56532e+04    7.33206e+05    1.14133e+06   -7.82161e+04   -9.42989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30724e+04   -7.31014e+06    1.50358e+06   -5.80656e+06    4.71208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10090e+02   -2.24775e+02    1.19286e+02    6.14486e-06


DD  step 30889999  vol min/aver 0.722  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       30890000    61780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38042e+04    1.23734e+05    8.25767e+04    7.32440e+03   -2.27036e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56261e+04    7.32089e+05    1.13611e+06   -7.81233e+04   -9.42993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30388e+04   -7.31646e+06    1.50287e+06   -5.81358e+06    4.71388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09944e+02   -2.24243e+02    2.22427e-01    6.11493e-06


DD  step 30894999  vol min/aver 0.735  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       30895000    61790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34801e+04    1.23036e+05    8.21195e+04    7.36960e+03   -2.30233e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57770e+04    7.32635e+05    1.13578e+06   -7.82878e+04   -9.43471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27434e+04   -7.32308e+06    1.50478e+06   -5.81830e+06    4.71547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10337e+02   -2.25187e+02    1.16318e+01    6.10314e-06


DD  step 30899999  vol min/aver 0.721  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       30900000    61800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.43136e+04    1.24361e+05    8.20707e+04    7.14382e+03   -2.31627e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52830e+04    7.31630e+05    1.13398e+06   -7.81629e+04   -9.42374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30704e+04   -7.31321e+06    1.50649e+06   -5.80672e+06    4.71718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10690e+02   -2.24470e+02   -1.58028e+01    6.12968e-06


DD  step 30904999  vol min/aver 0.722  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       30905000    61810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32689e+04    1.24253e+05    8.23339e+04    7.41589e+03   -2.31447e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58858e+04    7.31900e+05    1.13436e+06   -7.80986e+04   -9.42427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33796e+04   -7.31272e+06    1.50441e+06   -5.80831e+06    4.71884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10261e+02   -2.24102e+02   -1.93465e+01    6.11552e-06


DD  step 30909999  vol min/aver 0.718  load imb.: force  2.9%  pme mesh/force 0.556
           Step           Time
       30910000    61820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35285e+04    1.24663e+05    8.21795e+04    7.47694e+03   -2.27727e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53197e+04    7.32759e+05    1.13268e+06   -7.81813e+04   -9.42499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31858e+04   -7.31416e+06    1.50438e+06   -5.80978e+06    4.72050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10254e+02   -2.24576e+02   -6.62279e+01    6.06144e-06


DD  step 30914999  vol min/aver 0.731  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       30915000    61830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37366e+04    1.23868e+05    8.26092e+04    7.41361e+03   -2.30019e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56010e+04    7.32559e+05    1.13933e+06   -7.82224e+04   -9.43035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29677e+04   -7.31349e+06    1.50670e+06   -5.80679e+06    4.72224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10734e+02   -2.24812e+02    5.77202e+01    6.09445e-06


DD  step 30919999  vol min/aver 0.723  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       30920000    61840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30269e+04    1.23472e+05    8.17944e+04    7.37168e+03   -2.29254e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58054e+04    7.31604e+05    1.13249e+06   -7.81927e+04   -9.42640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31400e+04   -7.31882e+06    1.50013e+06   -5.81869e+06    4.72396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09379e+02   -2.24641e+02   -3.71517e+01    6.09844e-06


DD  step 30924999  vol min/aver 0.721  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       30925000    61850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36565e+04    1.22437e+05    8.23337e+04    7.27735e+03   -2.27349e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53742e+04    7.32269e+05    1.13782e+06   -7.82247e+04   -9.43421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27103e+04   -7.32129e+06    1.50346e+06   -5.81783e+06    4.72560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10064e+02   -2.24825e+02   -1.12346e+01    6.07534e-06


DD  step 30929999  vol min/aver 0.722  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       30930000    61860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35469e+04    1.23884e+05    8.23761e+04    7.30448e+03   -2.29038e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59005e+04    7.33556e+05    1.13925e+06   -7.81964e+04   -9.42879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32969e+04   -7.31078e+06    1.50462e+06   -5.80616e+06    4.72747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10304e+02   -2.24663e+02    5.40551e+01    6.06948e-06


DD  step 30934999  vol min/aver 0.736  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       30935000    61870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35361e+04    1.22540e+05    8.21063e+04    7.55049e+03   -2.27407e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55907e+04    7.33818e+05    1.13277e+06   -7.82091e+04   -9.42870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31795e+04   -7.31856e+06    1.50103e+06   -5.81753e+06    4.72907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09564e+02   -2.24736e+02   -4.84305e+01    6.10141e-06


DD  step 30939999  vol min/aver 0.727  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       30940000    61880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29880e+04    1.23434e+05    8.16110e+04    7.41578e+03   -2.27359e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57310e+04    7.33755e+05    1.13370e+06   -7.81497e+04   -9.42764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29772e+04   -7.31692e+06    1.49941e+06   -5.81751e+06    4.73063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09229e+02   -2.24395e+02   -3.65215e+01    6.09479e-06


DD  step 30944999  vol min/aver 0.725  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       30945000    61890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32871e+04    1.24000e+05    8.18662e+04    7.48370e+03   -2.27140e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59731e+04    7.33358e+05    1.13674e+06   -7.82224e+04   -9.43044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29614e+04   -7.31570e+06    1.50662e+06   -5.80908e+06    4.73237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10717e+02   -2.24812e+02    3.06371e+01    6.13256e-06


DD  step 30949999  vol min/aver 0.730  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       30950000    61900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37547e+04    1.24047e+05    8.21880e+04    7.28637e+03   -2.28617e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59354e+04    7.31627e+05    1.13344e+06   -7.82370e+04   -9.42297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32509e+04   -7.31254e+06    1.50361e+06   -5.80892e+06    4.73413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10096e+02   -2.24896e+02   -3.77873e+00    6.08953e-06


DD  step 30954999  vol min/aver 0.739  load imb.: force  2.4%  pme mesh/force 0.572
           Step           Time
       30955000    61910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37231e+04    1.23415e+05    8.27548e+04    7.42274e+03   -2.28903e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55005e+04    7.31870e+05    1.13188e+06   -7.80842e+04   -9.42107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31395e+04   -7.31234e+06    1.50111e+06   -5.81123e+06    4.73576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09579e+02   -2.24019e+02   -5.35701e+01    6.09133e-06


DD  step 30959999  vol min/aver 0.707  load imb.: force  4.4%  pme mesh/force 0.576
           Step           Time
       30960000    61920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35352e+04    1.22107e+05    8.20967e+04    7.21656e+03   -2.28977e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56976e+04    7.32134e+05    1.13661e+06   -7.81996e+04   -9.43119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29932e+04   -7.31990e+06    1.50028e+06   -5.81963e+06    4.73743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09408e+02   -2.24681e+02   -8.61948e+00    6.13921e-06


DD  step 30964999  vol min/aver 0.732  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       30965000    61930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29235e+04    1.23819e+05    8.24628e+04    7.50225e+03   -2.26372e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59010e+04    7.32620e+05    1.13353e+06   -7.81630e+04   -9.41900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34671e+04   -7.30758e+06    1.50333e+06   -5.80424e+06    4.73923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10038e+02   -2.24471e+02    5.23567e+01    6.13639e-06

Writing checkpoint, step 30969400 at Mon Jan 16 05:32:32 2023



DD  step 30969999  vol min/aver 0.720  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       30970000    61940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37057e+04    1.23320e+05    8.22883e+04    7.44621e+03   -2.28798e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58272e+04    7.31727e+05    1.13309e+06   -7.81583e+04   -9.42274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27831e+04   -7.31360e+06    1.50374e+06   -5.80986e+06    4.74088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10123e+02   -2.24444e+02   -3.25511e+00    6.06382e-06


DD  step 30974999  vol min/aver 0.696  load imb.: force  3.3%  pme mesh/force 0.565
           Step           Time
       30975000    61950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30744e+04    1.22861e+05    8.24397e+04    7.41324e+03   -2.30101e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56382e+04    7.32084e+05    1.14135e+06   -7.82241e+04   -9.43978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27057e+04   -7.32346e+06    1.50114e+06   -5.82231e+06    4.74259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09587e+02   -2.24822e+02    9.66435e+00    6.00410e-06


DD  step 30979999  vol min/aver 0.711  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       30980000    61960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32543e+04    1.23364e+05    8.18511e+04    7.28931e+03   -2.29121e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59336e+04    7.32126e+05    1.13600e+06   -7.81600e+04   -9.43020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29197e+04   -7.31853e+06    1.50397e+06   -5.81456e+06    4.74420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10171e+02   -2.24454e+02    2.45990e+01    6.11097e-06


DD  step 30984999  vol min/aver 0.725  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       30985000    61970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36281e+04    1.23451e+05    8.19418e+04    7.50787e+03   -2.29984e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59381e+04    7.32457e+05    1.13538e+06   -7.82269e+04   -9.43272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29554e+04   -7.32068e+06    1.50243e+06   -5.81825e+06    4.74601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09853e+02   -2.24838e+02    5.63875e+00    6.10979e-06


DD  step 30989999  vol min/aver 0.709  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       30990000    61980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34764e+04    1.22751e+05    8.20916e+04    7.36421e+03   -2.27442e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56843e+04    7.32650e+05    1.13798e+06   -7.81835e+04   -9.43496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26734e+04   -7.32121e+06    1.50028e+06   -5.82093e+06    4.74758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09409e+02   -2.24589e+02    4.04451e+00    5.97964e-06


DD  step 30994999  vol min/aver 0.703  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       30995000    61990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28612e+04    1.22939e+05    8.22005e+04    7.23278e+03   -2.27317e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53739e+04    7.33496e+05    1.14002e+06   -7.81101e+04   -9.43166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30533e+04   -7.31532e+06    1.50266e+06   -5.81266e+06    4.74931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09901e+02   -2.24167e+02    4.72744e+01    6.12020e-06


DD  step 30999999  vol min/aver 0.720  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       31000000    62000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38278e+04    1.22260e+05    8.22086e+04    7.56459e+03   -2.27038e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59026e+04    7.33069e+05    1.13689e+06   -7.82156e+04   -9.42863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31377e+04   -7.31469e+06    1.50086e+06   -5.81383e+06    4.75107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09528e+02   -2.24773e+02    1.90112e+01    6.04256e-06


DD  step 31004999  vol min/aver 0.741  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       31005000    62010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32463e+04    1.22918e+05    8.20843e+04    7.22863e+03   -2.28431e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57307e+04    7.33116e+05    1.13883e+06   -7.82225e+04   -9.43182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31829e+04   -7.31655e+06    1.50488e+06   -5.81167e+06    4.75276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10358e+02   -2.24812e+02    5.38299e+01    6.09758e-06


DD  step 31009999  vol min/aver 0.711  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       31010000    62020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38083e+04    1.22789e+05    8.25270e+04    7.42655e+03   -2.26843e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56021e+04    7.32603e+05    1.13523e+06   -7.81110e+04   -9.42645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34139e+04   -7.31385e+06    1.50238e+06   -5.81147e+06    4.75440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09842e+02   -2.24172e+02   -2.04342e+01    5.99651e-06


DD  step 31014999  vol min/aver 0.734  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       31015000    62030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33262e+04    1.22721e+05    8.24972e+04    7.40375e+03   -2.31234e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58310e+04    7.32242e+05    1.13803e+06   -7.82062e+04   -9.43279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33119e+04   -7.31876e+06    1.50213e+06   -5.81663e+06    4.75612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09790e+02   -2.24719e+02    2.64647e+01    6.05252e-06


DD  step 31019999  vol min/aver 0.730  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       31020000    62040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33088e+04    1.23140e+05    8.27637e+04    7.50542e+03   -2.31721e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53751e+04    7.33223e+05    1.13339e+06   -7.81712e+04   -9.42872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28730e+04   -7.31849e+06    1.50257e+06   -5.81591e+06    4.75780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09882e+02   -2.24518e+02   -3.48301e+01    6.04586e-06


DD  step 31024999  vol min/aver 0.728  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       31025000    62050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38569e+04    1.23047e+05    8.22404e+04    7.41119e+03   -2.27293e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57059e+04    7.31265e+05    1.13469e+06   -7.81803e+04   -9.42818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30300e+04   -7.31785e+06    1.50365e+06   -5.81420e+06    4.75952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10104e+02   -2.24570e+02   -2.15208e+01    6.09601e-06


DD  step 31029999  vol min/aver 0.713  load imb.: force  3.6%  pme mesh/force 0.588
           Step           Time
       31030000    62060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34532e+04    1.23140e+05    8.28148e+04    7.32219e+03   -2.30674e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58134e+04    7.32479e+05    1.13407e+06   -7.82196e+04   -9.42869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28677e+04   -7.31802e+06    1.50327e+06   -5.81474e+06    4.76121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10027e+02   -2.24796e+02    3.27903e+01    6.07768e-06


DD  step 31034999  vol min/aver 0.729  load imb.: force  2.5%  pme mesh/force 0.552
           Step           Time
       31035000    62070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32827e+04    1.23341e+05    8.25825e+04    7.49186e+03   -2.28747e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54827e+04    7.31906e+05    1.13186e+06   -7.82204e+04   -9.42348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31544e+04   -7.31548e+06    1.50456e+06   -5.81092e+06    4.76290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10292e+02   -2.24801e+02   -3.68874e+01    6.07775e-06


DD  step 31039999  vol min/aver 0.721  load imb.: force  2.8%  pme mesh/force 0.598
           Step           Time
       31040000    62080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39594e+04    1.22682e+05    8.18665e+04    7.29843e+03   -2.28753e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57665e+04    7.31110e+05    1.14025e+06   -7.82312e+04   -9.43732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29475e+04   -7.32255e+06    1.50166e+06   -5.82089e+06    4.76467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09693e+02   -2.24862e+02    2.01406e+01    6.03358e-06


DD  step 31044999  vol min/aver 0.732  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       31045000    62090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33519e+04    1.23297e+05    8.23808e+04    7.64017e+03   -2.28471e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55663e+04    7.33149e+05    1.13440e+06   -7.81650e+04   -9.42584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30892e+04   -7.31397e+06    1.50517e+06   -5.80880e+06    4.76638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10418e+02   -2.24483e+02   -5.22124e+00    6.05004e-06


DD  step 31049999  vol min/aver 0.721  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       31050000    62100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32644e+04    1.24039e+05    8.24575e+04    7.68344e+03   -2.30009e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58293e+04    7.31998e+05    1.13679e+06   -7.81970e+04   -9.42869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29759e+04   -7.31484e+06    1.50152e+06   -5.81332e+06    4.76809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09666e+02   -2.24666e+02    5.73174e+01    6.00044e-06


DD  step 31054999  vol min/aver 0.717  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       31055000    62110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39855e+04    1.23607e+05    8.24310e+04    7.45779e+03   -2.29025e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55341e+04    7.32323e+05    1.13335e+06   -7.82249e+04   -9.42269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31277e+04   -7.31201e+06    1.50375e+06   -5.80826e+06    4.76974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10124e+02   -2.24826e+02   -3.73249e+01    6.08317e-06


DD  step 31059999  vol min/aver 0.719  load imb.: force  2.9%  pme mesh/force 0.552
           Step           Time
       31060000    62120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37213e+04    1.23014e+05    8.24851e+04    7.46821e+03   -2.26608e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58234e+04    7.33311e+05    1.14062e+06   -7.81614e+04   -9.43694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33470e+04   -7.31797e+06    1.50576e+06   -5.81221e+06    4.77146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10540e+02   -2.24462e+02    4.64833e+01    6.09567e-06


DD  step 31064999  vol min/aver 0.721  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       31065000    62130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33774e+04    1.22686e+05    8.23427e+04    7.42107e+03   -2.26399e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55422e+04    7.32756e+05    1.13761e+06   -7.81682e+04   -9.43285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29352e+04   -7.31899e+06    1.50038e+06   -5.81861e+06    4.77315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09431e+02   -2.24501e+02    2.38589e+00    6.10015e-06


DD  step 31069999  vol min/aver 0.724  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       31070000    62140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39040e+04    1.22230e+05    8.22451e+04    7.45359e+03   -2.27032e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56860e+04    7.32151e+05    1.14044e+06   -7.82618e+04   -9.43395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29251e+04   -7.31788e+06    1.50123e+06   -5.81664e+06    4.77484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09606e+02   -2.25038e+02    5.58046e+01    6.03922e-06


DD  step 31074999  vol min/aver 0.729  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       31075000    62150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34474e+04    1.24223e+05    8.20756e+04    7.31054e+03   -2.28029e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57149e+04    7.31859e+05    1.13570e+06   -7.80880e+04   -9.42596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31921e+04   -7.31333e+06    1.50563e+06   -5.80770e+06    4.77657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10512e+02   -2.24041e+02    1.46499e+01    6.02582e-06


DD  step 31079999  vol min/aver 0.733  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       31080000    62160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32369e+04    1.23313e+05    8.22463e+04    7.40667e+03   -2.28435e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54807e+04    7.31961e+05    1.13938e+06   -7.81287e+04   -9.43432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34144e+04   -7.31885e+06    1.50518e+06   -5.81367e+06    4.77822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10419e+02   -2.24274e+02   -1.30396e+01    6.10423e-06


DD  step 31084999  vol min/aver 0.730  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       31085000    62170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32173e+04    1.23327e+05    8.18881e+04    7.23376e+03   -2.26231e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58597e+04    7.31934e+05    1.13624e+06   -7.82400e+04   -9.42593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32033e+04   -7.31389e+06    1.50526e+06   -5.80862e+06    4.77990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10437e+02   -2.24913e+02    4.53033e+01    6.09723e-06


DD  step 31089999  vol min/aver 0.721  load imb.: force  2.8%  pme mesh/force 0.546
           Step           Time
       31090000    62180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36589e+04    1.23943e+05    8.20195e+04    7.14532e+03   -2.30222e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59211e+04    7.32402e+05    1.13686e+06   -7.81379e+04   -9.42664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33605e+04   -7.31249e+06    1.50681e+06   -5.80567e+06    4.78162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10757e+02   -2.24327e+02   -1.62007e+01    6.08693e-06


DD  step 31094999  vol min/aver 0.747  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       31095000    62190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37084e+04    1.23156e+05    8.20571e+04    7.29217e+03   -2.29775e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51289e+04    7.32597e+05    1.13526e+06   -7.81069e+04   -9.43122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30674e+04   -7.32004e+06    1.50429e+06   -5.81575e+06    4.78333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10235e+02   -2.24149e+02   -9.35294e+01    6.10382e-06


DD  step 31099999  vol min/aver 0.738  load imb.: force  2.8%  pme mesh/force 0.551
           Step           Time
       31100000    62200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28942e+04    1.23344e+05    8.25285e+04    7.69134e+03   -2.29332e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59432e+04    7.32267e+05    1.13437e+06   -7.82371e+04   -9.42703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28904e+04   -7.31626e+06    1.50282e+06   -5.81345e+06    4.78507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09932e+02   -2.24896e+02   -1.02488e+01    6.06138e-06


DD  step 31104999  vol min/aver 0.712  load imb.: force  3.6%  pme mesh/force 0.558
           Step           Time
       31105000    62210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29633e+04    1.23855e+05    8.27160e+04    7.35619e+03   -2.28518e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55463e+04    7.31715e+05    1.13581e+06   -7.80923e+04   -9.42748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27052e+04   -7.31575e+06    1.50388e+06   -5.81187e+06    4.78667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10152e+02   -2.24065e+02   -1.70622e+01    6.03237e-06

Writing checkpoint, step 31105300 at Mon Jan 16 05:47:32 2023



DD  step 31109999  vol min/aver 0.727  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       31110000    62220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40539e+04    1.22305e+05    8.27458e+04    7.45130e+03   -2.31442e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58579e+04    7.32617e+05    1.13525e+06   -7.81507e+04   -9.43067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29320e+04   -7.31875e+06    1.50435e+06   -5.81440e+06    4.78841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10248e+02   -2.24400e+02   -2.14187e+01    6.10520e-06


DD  step 31114999  vol min/aver 0.725  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       31115000    62230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38242e+04    1.23856e+05    8.21821e+04    7.35563e+03   -2.30150e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55025e+04    7.31583e+05    1.13348e+06   -7.82476e+04   -9.42711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28629e+04   -7.31773e+06    1.50460e+06   -5.81312e+06    4.79017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10301e+02   -2.24957e+02   -2.47400e+01    6.09296e-06


DD  step 31119999  vol min/aver 0.723  load imb.: force  2.9%  pme mesh/force 0.552
           Step           Time
       31120000    62240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34617e+04    1.23393e+05    8.22218e+04    7.47396e+03   -2.27006e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54171e+04    7.32117e+05    1.13305e+06   -7.81189e+04   -9.42678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30405e+04   -7.31742e+06    1.50260e+06   -5.81482e+06    4.79173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09888e+02   -2.24218e+02   -3.55106e+01    6.06559e-06


DD  step 31124999  vol min/aver 0.722  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       31125000    62250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35487e+04    1.22888e+05    8.21056e+04    7.52066e+03   -2.29988e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56309e+04    7.32893e+05    1.13477e+06   -7.80933e+04   -9.42400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30973e+04   -7.31264e+06    1.49889e+06   -5.81375e+06    4.79348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09123e+02   -2.24071e+02   -2.16971e+01    6.11581e-06


DD  step 31129999  vol min/aver 0.734  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       31130000    62260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36381e+04    1.23603e+05    8.20546e+04    7.30068e+03   -2.28055e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55929e+04    7.31969e+05    1.13705e+06   -7.81007e+04   -9.42852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30402e+04   -7.31518e+06    1.50452e+06   -5.81066e+06    4.79522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10284e+02   -2.24114e+02    1.35631e+00    6.07314e-06


DD  step 31134999  vol min/aver 0.748  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       31135000    62270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35952e+04    1.22311e+05    8.21012e+04    7.44065e+03   -2.25269e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55233e+04    7.33835e+05    1.13290e+06   -7.81385e+04   -9.42490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29835e+04   -7.31488e+06    1.50360e+06   -5.81128e+06    4.79680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10093e+02   -2.24331e+02   -4.03325e+01    6.10134e-06


DD  step 31139999  vol min/aver 0.743  load imb.: force  3.1%  pme mesh/force 0.575
           Step           Time
       31140000    62280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32532e+04    1.23724e+05    8.21725e+04    7.40449e+03   -2.27220e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53699e+04    7.33025e+05    1.13536e+06   -7.82517e+04   -9.43030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32551e+04   -7.31771e+06    1.50296e+06   -5.81474e+06    4.79855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09963e+02   -2.24980e+02   -3.67897e+01    6.11039e-06


DD  step 31144999  vol min/aver 0.734  load imb.: force  3.6%  pme mesh/force 0.566
           Step           Time
       31145000    62290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29517e+04    1.21880e+05    8.19692e+04    7.37865e+03   -2.28690e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57822e+04    7.34062e+05    1.14101e+06   -7.81951e+04   -9.43664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32336e+04   -7.31944e+06    1.50344e+06   -5.81601e+06    4.80013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10060e+02   -2.24655e+02    6.48362e+01    6.07478e-06


DD  step 31149999  vol min/aver 0.724  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       31150000    62300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28578e+04    1.23737e+05    8.25010e+04    7.40844e+03   -2.26765e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57041e+04    7.33449e+05    1.13700e+06   -7.81543e+04   -9.43110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31673e+04   -7.31610e+06    1.50014e+06   -5.81596e+06    4.80205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09381e+02   -2.24421e+02    1.74926e+01    6.08362e-06


DD  step 31154999  vol min/aver 0.740  load imb.: force  3.2%  pme mesh/force 0.559
           Step           Time
       31155000    62310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36889e+04    1.23944e+05    8.19913e+04    7.48977e+03   -2.28042e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53364e+04    7.32299e+05    1.13400e+06   -7.81526e+04   -9.42641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30110e+04   -7.31561e+06    1.50387e+06   -5.81174e+06    4.80367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10150e+02   -2.24411e+02   -5.81596e+00    6.17362e-06


DD  step 31159999  vol min/aver 0.708  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       31160000    62320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29011e+04    1.23516e+05    8.23125e+04    7.38856e+03   -2.30542e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56775e+04    7.33410e+05    1.13155e+06   -7.82058e+04   -9.42099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30835e+04   -7.31241e+06    1.50264e+06   -5.80977e+06    4.80529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09897e+02   -2.24716e+02    7.03073e+00    6.12449e-06


DD  step 31164999  vol min/aver 0.731  load imb.: force  3.1%  pme mesh/force 0.559
           Step           Time
       31165000    62330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34143e+04    1.22381e+05    8.20597e+04    7.33757e+03   -2.30118e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54201e+04    7.33666e+05    1.13713e+06   -7.82042e+04   -9.43186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29989e+04   -7.31866e+06    1.49992e+06   -5.81874e+06    4.80698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09335e+02   -2.24707e+02   -2.99934e+01    6.21865e-06


DD  step 31169999  vol min/aver 0.712  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       31170000    62340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34404e+04    1.23029e+05    8.18754e+04    7.23255e+03   -2.29062e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52809e+04    7.33486e+05    1.13505e+06   -7.80837e+04   -9.42900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31707e+04   -7.31742e+06    1.50340e+06   -5.81402e+06    4.80865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10053e+02   -2.24016e+02   -6.39416e+01    6.09458e-06


DD  step 31174999  vol min/aver 0.707  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       31175000    62350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38297e+04    1.23313e+05    8.25315e+04    7.52737e+03   -2.28416e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53979e+04    7.33365e+05    1.13815e+06   -7.81923e+04   -9.43213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32670e+04   -7.31579e+06    1.50625e+06   -5.80954e+06    4.81030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10640e+02   -2.24639e+02    4.70308e+00    6.18486e-06


DD  step 31179999  vol min/aver 0.730  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       31180000    62360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37436e+04    1.23538e+05    8.28922e+04    7.19879e+03   -2.30567e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55720e+04    7.33752e+05    1.14194e+06   -7.82509e+04   -9.43873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33595e+04   -7.31804e+06    1.50533e+06   -5.81271e+06    4.81213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10451e+02   -2.24976e+02    5.77757e+01    6.19618e-06


DD  step 31184999  vol min/aver 0.712  load imb.: force  2.4%  pme mesh/force 0.550
           Step           Time
       31185000    62370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34518e+04    1.24881e+05    8.22299e+04    7.38907e+03   -2.27281e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57952e+04    7.32389e+05    1.13035e+06   -7.81615e+04   -9.42055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29693e+04   -7.31199e+06    1.50677e+06   -5.80522e+06    4.81378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10748e+02   -2.24462e+02   -2.60455e+01    6.12245e-06


DD  step 31189999  vol min/aver 0.739  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       31190000    62380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32897e+04    1.23981e+05    8.18263e+04    7.38884e+03   -2.27440e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57285e+04    7.33115e+05    1.13570e+06   -7.81349e+04   -9.42726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25338e+04   -7.31458e+06    1.50383e+06   -5.81074e+06    4.81549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10142e+02   -2.24310e+02   -2.47003e+01    6.15329e-06


DD  step 31194999  vol min/aver 0.723  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       31195000    62390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30413e+04    1.22912e+05    8.22801e+04    7.57355e+03   -2.28237e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57617e+04    7.33930e+05    1.13467e+06   -7.82170e+04   -9.42602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.23475e+04   -7.31454e+06    1.50246e+06   -5.81208e+06    4.81715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09858e+02   -2.24781e+02   -1.05944e+01    6.11620e-06


DD  step 31199999  vol min/aver 0.721  load imb.: force  2.8%  pme mesh/force 0.550
           Step           Time
       31200000    62400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28856e+04    1.22753e+05    8.25379e+04    7.34389e+03   -2.29471e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56577e+04    7.33621e+05    1.13970e+06   -7.81469e+04   -9.43717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35246e+04   -7.32024e+06    1.50370e+06   -5.81654e+06    4.81879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10114e+02   -2.24379e+02    3.78211e+01    6.13283e-06


DD  step 31204999  vol min/aver 0.696  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       31205000    62410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34315e+04    1.23110e+05    8.24863e+04    7.32615e+03   -2.30946e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59230e+04    7.33185e+05    1.13498e+06   -7.81897e+04   -9.42764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29252e+04   -7.31555e+06    1.50256e+06   -5.81299e+06    4.82052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09880e+02   -2.24624e+02   -6.90479e+00    6.09110e-06


DD  step 31209999  vol min/aver 0.698  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       31210000    62420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32075e+04    1.23448e+05    8.19790e+04    7.32823e+03   -2.27305e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56312e+04    7.33285e+05    1.13215e+06   -7.82150e+04   -9.42484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29542e+04   -7.31580e+06    1.50120e+06   -5.81460e+06    4.82226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09599e+02   -2.24770e+02   -2.33614e+01    6.08083e-06


DD  step 31214999  vol min/aver 0.695  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       31215000    62430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37483e+04    1.23070e+05    8.18086e+04    7.24457e+03   -2.30216e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57107e+04    7.33028e+05    1.13632e+06   -7.82016e+04   -9.43256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32712e+04   -7.31959e+06    1.50302e+06   -5.81657e+06    4.82396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09974e+02   -2.24692e+02   -5.82649e+00    6.13847e-06


DD  step 31219999  vol min/aver 0.725  load imb.: force  3.7%  pme mesh/force 0.577
           Step           Time
       31220000    62440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40716e+04    1.23001e+05    8.22587e+04    7.51292e+03   -2.32098e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52859e+04    7.33080e+05    1.13566e+06   -7.81983e+04   -9.42826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31256e+04   -7.31568e+06    1.50369e+06   -5.81198e+06    4.82566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10113e+02   -2.24674e+02    1.39778e+00    6.12056e-06


DD  step 31224999  vol min/aver 0.746  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       31225000    62450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37099e+04    1.23464e+05    8.22978e+04    7.32411e+03   -2.30129e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56420e+04    7.31934e+05    1.14668e+06   -7.81936e+04   -9.43708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28316e+04   -7.31440e+06    1.50334e+06   -5.81107e+06    4.82723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10040e+02   -2.24647e+02    1.17787e+02    6.09947e-06


DD  step 31229999  vol min/aver 0.724  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       31230000    62460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34476e+04    1.23427e+05    8.24362e+04    7.41644e+03   -2.29048e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55158e+04    7.32710e+05    1.13381e+06   -7.82409e+04   -9.42664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30383e+04   -7.31599e+06    1.50359e+06   -5.81240e+06    4.82903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10091e+02   -2.24918e+02   -2.33888e+01    6.14083e-06


DD  step 31234999  vol min/aver 0.732  load imb.: force  2.8%  pme mesh/force 0.550
           Step           Time
       31235000    62470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36289e+04    1.23459e+05    8.22180e+04    7.56030e+03   -2.30680e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56900e+04    7.31476e+05    1.13182e+06   -7.82125e+04   -9.42286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30257e+04   -7.31526e+06    1.50298e+06   -5.81228e+06    4.83067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09966e+02   -2.24755e+02   -3.93544e+01    6.14869e-06


DD  step 31239999  vol min/aver 0.734  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       31240000    62480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29911e+04    1.22997e+05    8.21195e+04    7.27310e+03   -2.26932e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57208e+04    7.32094e+05    1.13900e+06   -7.81576e+04   -9.43577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.36103e+04   -7.32082e+06    1.49897e+06   -5.82184e+06    4.83238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09139e+02   -2.24440e+02    3.81497e+01    6.12880e-06

Writing checkpoint, step 31241200 at Mon Jan 16 06:02:32 2023



DD  step 31244999  vol min/aver 0.732  load imb.: force  3.0%  pme mesh/force 0.579
           Step           Time
       31245000    62490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40171e+04    1.22433e+05    8.22223e+04    7.20262e+03   -2.31449e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52631e+04    7.32441e+05    1.13737e+06   -7.81365e+04   -9.43209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29839e+04   -7.31944e+06    1.50444e+06   -5.81500e+06    4.83394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10267e+02   -2.24319e+02   -7.71475e+01    6.09253e-06


DD  step 31249999  vol min/aver 0.740  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       31250000    62500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30616e+04    1.23650e+05    8.27966e+04    7.49710e+03   -2.31539e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60446e+04    7.33298e+05    1.13558e+06   -7.81762e+04   -9.42804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30532e+04   -7.31439e+06    1.50538e+06   -5.80901e+06    4.83576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10461e+02   -2.24547e+02    3.89364e+01    6.14322e-06


DD  step 31254999  vol min/aver 0.737  load imb.: force  2.4%  pme mesh/force 0.550
           Step           Time
       31255000    62510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33159e+04    1.22862e+05    8.22978e+04    7.22562e+03   -2.26618e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56819e+04    7.33577e+05    1.13786e+06   -7.82513e+04   -9.43230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26787e+04   -7.31771e+06    1.50493e+06   -5.81278e+06    4.83735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10368e+02   -2.24978e+02    3.54084e+01    6.07015e-06


DD  step 31259999  vol min/aver 0.747  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       31260000    62520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38062e+04    1.23240e+05    8.23073e+04    7.53882e+03   -2.28549e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59021e+04    7.32640e+05    1.13930e+06   -7.81761e+04   -9.43062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29337e+04   -7.31398e+06    1.50511e+06   -5.80887e+06    4.83919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10405e+02   -2.24546e+02    3.16460e+01    6.11672e-06


DD  step 31264999  vol min/aver 0.724  load imb.: force  3.2%  pme mesh/force 0.560
           Step           Time
       31265000    62530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35142e+04    1.23241e+05    8.19546e+04    7.21191e+03   -2.27089e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55982e+04    7.31406e+05    1.13698e+06   -7.82806e+04   -9.42960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28501e+04   -7.31784e+06    1.50405e+06   -5.81379e+06    4.84072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10186e+02   -2.25146e+02   -1.88176e+01    6.11627e-06


DD  step 31269999  vol min/aver 0.731  load imb.: force  3.2%  pme mesh/force 0.550
           Step           Time
       31270000    62540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34824e+04    1.23345e+05    8.20107e+04    7.20105e+03   -2.27865e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56940e+04    7.32759e+05    1.13443e+06   -7.83066e+04   -9.42763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30633e+04   -7.31674e+06    1.50159e+06   -5.81515e+06    4.84250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09680e+02   -2.25295e+02    3.62477e+01    6.10524e-06


DD  step 31274999  vol min/aver 0.733  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       31275000    62550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30402e+04    1.23139e+05    8.23629e+04    7.60348e+03   -2.29612e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54882e+04    7.33901e+05    1.13258e+06   -7.81754e+04   -9.42888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30885e+04   -7.31881e+06    1.50146e+06   -5.81735e+06    4.84417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09653e+02   -2.24542e+02   -5.39557e+01    6.09857e-06


DD  step 31279999  vol min/aver 0.735  load imb.: force  4.5%  pme mesh/force 0.579
           Step           Time
       31280000    62560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36445e+04    1.23715e+05    8.19004e+04    7.31401e+03   -2.29133e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56109e+04    7.33581e+05    1.13619e+06   -7.81369e+04   -9.42922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32536e+04   -7.31506e+06    1.50656e+06   -5.80850e+06    4.84589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10704e+02   -2.24321e+02    5.55408e+00    6.11397e-06


DD  step 31284999  vol min/aver 0.705  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       31285000    62570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35804e+04    1.23533e+05    8.19847e+04    7.54381e+03   -2.29979e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57458e+04    7.32405e+05    1.13851e+06   -7.81482e+04   -9.43142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28162e+04   -7.31644e+06    1.50379e+06   -5.81266e+06    4.84754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10132e+02   -2.24386e+02    5.73449e+01    6.09254e-06


DD  step 31289999  vol min/aver 0.710  load imb.: force  2.5%  pme mesh/force 0.582
           Step           Time
       31290000    62580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36421e+04    1.22564e+05    8.21779e+04    7.31385e+03   -2.27858e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54807e+04    7.33923e+05    1.13879e+06   -7.81223e+04   -9.43135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32323e+04   -7.31513e+06    1.50430e+06   -5.81082e+06    4.84930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10239e+02   -2.24237e+02    1.16027e+01    6.13969e-06


DD  step 31294999  vol min/aver 0.710  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       31295000    62590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35590e+04    1.24028e+05    8.27370e+04    7.37984e+03   -2.30368e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53793e+04    7.32335e+05    1.13061e+06   -7.82137e+04   -9.42383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31950e+04   -7.31586e+06    1.50308e+06   -5.81278e+06    4.85097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09986e+02   -2.24762e+02   -5.96779e+01    6.13372e-06


DD  step 31299999  vol min/aver 0.728  load imb.: force  2.4%  pme mesh/force 0.550
           Step           Time
       31300000    62600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35050e+04    1.24046e+05    8.17199e+04    7.28984e+03   -2.29003e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58154e+04    7.33849e+05    1.13083e+06   -7.81125e+04   -9.42013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35740e+04   -7.31051e+06    1.50494e+06   -5.80557e+06    4.85270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10370e+02   -2.24181e+02   -5.23121e+01    6.11976e-06


DD  step 31304999  vol min/aver 0.732  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       31305000    62610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34431e+04    1.22791e+05    8.22072e+04    7.53883e+03   -2.29140e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55543e+04    7.33542e+05    1.14104e+06   -7.82440e+04   -9.43462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27136e+04   -7.31695e+06    1.50129e+06   -5.81566e+06    4.85444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09617e+02   -2.24936e+02    7.06623e+01    6.10764e-06


DD  step 31309999  vol min/aver 0.739  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       31310000    62620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36083e+04    1.23657e+05    8.21761e+04    7.50466e+03   -2.29031e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55650e+04    7.32159e+05    1.13405e+06   -7.80622e+04   -9.42607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30152e+04   -7.31530e+06    1.50312e+06   -5.81218e+06    4.85609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09995e+02   -2.23893e+02   -4.75519e+01    6.13930e-06


DD  step 31314999  vol min/aver 0.743  load imb.: force  3.3%  pme mesh/force 0.571
           Step           Time
       31315000    62630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37468e+04    1.23683e+05    8.24790e+04    7.16086e+03   -2.29653e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58164e+04    7.33765e+05    1.13906e+06   -7.82063e+04   -9.42798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31977e+04   -7.31025e+06    1.50409e+06   -5.80616e+06    4.85788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10194e+02   -2.24720e+02    7.42798e+01    6.08553e-06


DD  step 31319999  vol min/aver 0.735  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       31320000    62640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35985e+04    1.22856e+05    8.18994e+04    7.40480e+03   -2.32335e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55469e+04    7.33803e+05    1.14510e+06   -7.83255e+04   -9.44617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28546e+04   -7.32466e+06    1.50177e+06   -5.82290e+06    4.85950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09716e+02   -2.25404e+02    6.88759e+01    6.10416e-06


DD  step 31324999  vol min/aver 0.748  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       31325000    62650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32021e+04    1.23483e+05    8.19430e+04    7.37388e+03   -2.28690e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53819e+04    7.33777e+05    1.13494e+06   -7.82125e+04   -9.42792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31085e+04   -7.31579e+06    1.50275e+06   -5.81303e+06    4.86111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09919e+02   -2.24755e+02   -1.61895e+01    6.13389e-06


DD  step 31329999  vol min/aver 0.745  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       31330000    62660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33076e+04    1.22409e+05    8.23116e+04    7.19495e+03   -2.26291e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54697e+04    7.34167e+05    1.13740e+06   -7.82248e+04   -9.43714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29014e+04   -7.32284e+06    1.50401e+06   -5.81882e+06    4.86289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10179e+02   -2.24826e+02    4.66522e+00    6.09148e-06


DD  step 31334999  vol min/aver 0.742  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       31335000    62670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34711e+04    1.22797e+05    8.21183e+04    7.44218e+03   -2.27587e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55098e+04    7.33365e+05    1.13694e+06   -7.82674e+04   -9.43207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30078e+04   -7.31845e+06    1.50243e+06   -5.81602e+06    4.86454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09853e+02   -2.25070e+02    1.03455e-01    6.09758e-06


DD  step 31339999  vol min/aver 0.753  load imb.: force  3.2%  pme mesh/force 0.559
           Step           Time
       31340000    62680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27843e+04    1.22737e+05    8.23885e+04    7.33938e+03   -2.27710e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56258e+04    7.33967e+05    1.13568e+06   -7.81714e+04   -9.43305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29352e+04   -7.32053e+06    1.50329e+06   -5.81724e+06    4.86612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10029e+02   -2.24519e+02   -1.98035e+01    6.11550e-06


DD  step 31344999  vol min/aver 0.736  load imb.: force  4.4%  pme mesh/force 0.583
           Step           Time
       31345000    62690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31253e+04    1.23314e+05    8.20205e+04    7.38107e+03   -2.29054e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56827e+04    7.34052e+05    1.13503e+06   -7.81910e+04   -9.42913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28516e+04   -7.31676e+06    1.50461e+06   -5.81215e+06    4.86785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10302e+02   -2.24632e+02    9.94019e-01    6.17721e-06


DD  step 31349999  vol min/aver 0.744  load imb.: force  2.3%  pme mesh/force 0.568
           Step           Time
       31350000    62700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34000e+04    1.23446e+05    8.23480e+04    7.67141e+03   -2.30270e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55691e+04    7.33254e+05    1.13544e+06   -7.81773e+04   -9.43286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27396e+04   -7.32020e+06    1.50388e+06   -5.81632e+06    4.86954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10151e+02   -2.24553e+02   -3.09665e+01    6.14843e-06


DD  step 31354999  vol min/aver 0.740  load imb.: force  3.3%  pme mesh/force 0.577
           Step           Time
       31355000    62710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33304e+04    1.23553e+05    8.21656e+04    7.56439e+03   -2.32097e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53251e+04    7.33664e+05    1.13675e+06   -7.81740e+04   -9.43259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31158e+04   -7.31851e+06    1.50296e+06   -5.81555e+06    4.87127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09962e+02   -2.24534e+02   -7.56766e+00    6.06557e-06


DD  step 31359999  vol min/aver 0.747  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       31360000    62720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38247e+04    1.23371e+05    8.21812e+04    7.38449e+03   -2.29243e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52940e+04    7.33243e+05    1.13602e+06   -7.81601e+04   -9.42835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28880e+04   -7.31523e+06    1.49891e+06   -5.81632e+06    4.87296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09126e+02   -2.24454e+02   -2.80886e+01    6.12817e-06


DD  step 31364999  vol min/aver 0.743  load imb.: force  2.9%  pme mesh/force 0.543
           Step           Time
       31365000    62730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30683e+04    1.23632e+05    8.21615e+04    7.46242e+03   -2.32406e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52723e+04    7.33800e+05    1.13464e+06   -7.82403e+04   -9.42975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29852e+04   -7.31821e+06    1.50277e+06   -5.81544e+06    4.87462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09923e+02   -2.24915e+02    6.88519e+00    6.12662e-06


DD  step 31369999  vol min/aver 0.715  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       31370000    62740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33361e+04    1.23722e+05    8.17295e+04    7.19865e+03   -2.31107e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59329e+04    7.35392e+05    1.13977e+06   -7.83231e+04   -9.43953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26683e+04   -7.32121e+06    1.50248e+06   -5.81873e+06    4.87643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09863e+02   -2.25390e+02    9.28647e+01    6.11137e-06


DD  step 31374999  vol min/aver 0.734  load imb.: force  3.1%  pme mesh/force 0.548
           Step           Time
       31375000    62750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40067e+04    1.23749e+05    8.22625e+04    7.37544e+03   -2.31608e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54743e+04    7.33546e+05    1.13597e+06   -7.82427e+04   -9.43055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26210e+04   -7.31695e+06    1.50119e+06   -5.81576e+06    4.87809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09596e+02   -2.24928e+02    1.02901e+01    6.14493e-06

Writing checkpoint, step 31377150 at Mon Jan 16 06:17:33 2023



DD  step 31379999  vol min/aver 0.741  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       31380000    62760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31486e+04    1.23566e+05    8.20347e+04    7.48284e+03   -2.28998e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55206e+04    7.33727e+05    1.13756e+06   -7.82624e+04   -9.43518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27410e+04   -7.32056e+06    1.50124e+06   -5.81932e+06    4.87981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09608e+02   -2.25041e+02   -1.17237e+01    6.12431e-06


DD  step 31384999  vol min/aver 0.717  load imb.: force  2.6%  pme mesh/force 0.579
           Step           Time
       31385000    62770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29955e+04    1.22916e+05    8.23211e+04    7.36611e+03   -2.27445e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53869e+04    7.33027e+05    1.14047e+06   -7.82788e+04   -9.43625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28024e+04   -7.31999e+06    1.50373e+06   -5.81626e+06    4.88141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10120e+02   -2.25135e+02    6.78235e+01    6.13304e-06


DD  step 31389999  vol min/aver 0.733  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       31390000    62780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30038e+04    1.23380e+05    8.23793e+04    7.20385e+03   -2.27646e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53120e+04    7.34235e+05    1.13760e+06   -7.81351e+04   -9.43375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32965e+04   -7.31824e+06    1.49686e+06   -5.82138e+06    4.88313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08705e+02   -2.24311e+02    7.61362e+00    6.05852e-06


DD  step 31394999  vol min/aver 0.730  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       31395000    62790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35410e+04    1.23940e+05    8.20305e+04    7.30444e+03   -2.27471e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53729e+04    7.33379e+05    1.13874e+06   -7.82173e+04   -9.43060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34981e+04   -7.31377e+06    1.50042e+06   -5.81334e+06    4.88490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09438e+02   -2.24782e+02    3.57484e+01    6.11551e-06


DD  step 31399999  vol min/aver 0.737  load imb.: force  2.6%  pme mesh/force 0.550
           Step           Time
       31400000    62800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36139e+04    1.22861e+05    8.21753e+04    7.60520e+03   -2.28895e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56577e+04    7.33978e+05    1.13816e+06   -7.82174e+04   -9.42964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30826e+04   -7.31361e+06    1.50512e+06   -5.80850e+06    4.88644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10406e+02   -2.24783e+02    4.85086e+01    6.14332e-06


DD  step 31404999  vol min/aver 0.757  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       31405000    62810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38743e+04    1.22003e+05    8.22145e+04    7.65748e+03   -2.30419e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55883e+04    7.33352e+05    1.13315e+06   -7.81624e+04   -9.42951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29905e+04   -7.31988e+06    1.50353e+06   -5.81635e+06    4.88819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10080e+02   -2.24468e+02   -3.04097e+01    6.14168e-06


DD  step 31409999  vol min/aver 0.748  load imb.: force  4.0%  pme mesh/force 0.576
           Step           Time
       31410000    62820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35535e+04    1.23658e+05    8.21896e+04    7.26555e+03   -2.29700e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57245e+04    7.32623e+05    1.13591e+06   -7.82188e+04   -9.43130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30164e+04   -7.31855e+06    1.50500e+06   -5.81356e+06    4.88986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10382e+02   -2.24791e+02   -1.46240e+01    6.12543e-06


DD  step 31414999  vol min/aver 0.719  load imb.: force  2.0%  pme mesh/force 0.559
           Step           Time
       31415000    62830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31819e+04    1.23815e+05    8.27073e+04    7.46752e+03   -2.32766e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57111e+04    7.33111e+05    1.13688e+06   -7.82475e+04   -9.42877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31900e+04   -7.31423e+06    1.50346e+06   -5.81077e+06    4.89159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10065e+02   -2.24956e+02    1.92706e+01    6.06768e-06


DD  step 31419999  vol min/aver 0.743  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       31420000    62840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39187e+04    1.22639e+05    8.21658e+04    7.49947e+03   -2.31891e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54705e+04    7.34099e+05    1.13690e+06   -7.80940e+04   -9.42746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30567e+04   -7.31300e+06    1.50374e+06   -5.80926e+06    4.89331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10122e+02   -2.24075e+02   -2.35999e+00    6.15259e-06


DD  step 31424999  vol min/aver 0.744  load imb.: force  2.2%  pme mesh/force 0.569
           Step           Time
       31425000    62850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34032e+04    1.23477e+05    8.26792e+04    7.43244e+03   -2.31160e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55713e+04    7.33225e+05    1.13319e+06   -7.81383e+04   -9.42556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28888e+04   -7.31495e+06    1.50502e+06   -5.80992e+06    4.89508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10387e+02   -2.24329e+02   -5.15569e+01    6.14177e-06


DD  step 31429999  vol min/aver 0.748  load imb.: force  2.2%  pme mesh/force 0.548
           Step           Time
       31430000    62860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34917e+04    1.23744e+05    8.24071e+04    7.33631e+03   -2.26799e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56769e+04    7.32672e+05    1.13273e+06   -7.81319e+04   -9.42562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33096e+04   -7.31506e+06    1.50386e+06   -5.81121e+06    4.89668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10147e+02   -2.24293e+02   -4.02768e+01    6.10717e-06


DD  step 31434999  vol min/aver 0.747  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       31435000    62870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28925e+04    1.23379e+05    8.21172e+04    7.33217e+03   -2.26445e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56262e+04    7.32617e+05    1.13751e+06   -7.81923e+04   -9.43128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32479e+04   -7.31740e+06    1.50382e+06   -5.81358e+06    4.89836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10139e+02   -2.24639e+02    3.75602e+01    6.13931e-06


DD  step 31439999  vol min/aver 0.738  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       31440000    62880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33328e+04    1.23898e+05    8.21393e+04    7.18012e+03   -2.27623e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57051e+04    7.33096e+05    1.12791e+06   -7.81125e+04   -9.42195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30343e+04   -7.31653e+06    1.50239e+06   -5.81415e+06    4.90009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09844e+02   -2.24181e+02   -7.37776e+01    6.11431e-06


DD  step 31444999  vol min/aver 0.736  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       31445000    62890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37888e+04    1.23863e+05    8.19172e+04    7.28813e+03   -2.28965e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55789e+04    7.31462e+05    1.13740e+06   -7.82218e+04   -9.43301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32057e+04   -7.31962e+06    1.50478e+06   -5.81484e+06    4.90171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10337e+02   -2.24808e+02    1.05513e+01    6.12601e-06


DD  step 31449999  vol min/aver 0.735  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       31450000    62900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.24751e+04    1.23511e+05    8.26795e+04    7.39101e+03   -2.26451e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58243e+04    7.33645e+05    1.13665e+06   -7.82377e+04   -9.42991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32037e+04   -7.31542e+06    1.50429e+06   -5.81113e+06    4.90336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10237e+02   -2.24900e+02    3.93530e+01    6.15660e-06


DD  step 31454999  vol min/aver 0.721  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       31455000    62910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33044e+04    1.22846e+05    8.20998e+04    7.34271e+03   -2.27844e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55973e+04    7.32843e+05    1.13323e+06   -7.81607e+04   -9.42411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29224e+04   -7.31487e+06    1.50357e+06   -5.81130e+06    4.90502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10087e+02   -2.24458e+02   -3.69432e+01    6.17707e-06


DD  step 31459999  vol min/aver 0.741  load imb.: force  3.0%  pme mesh/force 0.571
           Step           Time
       31460000    62920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37439e+04    1.23254e+05    8.22606e+04    7.29994e+03   -2.27924e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55227e+04    7.32671e+05    1.13809e+06   -7.81733e+04   -9.42688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35450e+04   -7.31146e+06    1.50244e+06   -5.80903e+06    4.90679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09854e+02   -2.24530e+02    1.77865e+01    6.16177e-06


DD  step 31464999  vol min/aver 0.738  load imb.: force  2.7%  pme mesh/force 0.578
           Step           Time
       31465000    62930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36215e+04    1.24053e+05    8.24147e+04    7.49438e+03   -2.29851e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54023e+04    7.33020e+05    1.13422e+06   -7.82512e+04   -9.42514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32731e+04   -7.31288e+06    1.50468e+06   -5.80820e+06    4.90846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10317e+02   -2.24977e+02    6.76263e+00    6.15080e-06


DD  step 31469999  vol min/aver 0.746  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       31470000    62940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37261e+04    1.23936e+05    8.23371e+04    7.46818e+03   -2.31482e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55775e+04    7.31464e+05    1.13875e+06   -7.81440e+04   -9.43284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30617e+04   -7.31780e+06    1.50342e+06   -5.81439e+06    4.91026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10056e+02   -2.24362e+02    2.41989e+00    6.12142e-06


DD  step 31474999  vol min/aver 0.743  load imb.: force  3.0%  pme mesh/force 0.544
           Step           Time
       31475000    62950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34601e+04    1.23473e+05    8.25145e+04    7.29542e+03   -2.29676e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54143e+04    7.33047e+05    1.13591e+06   -7.81774e+04   -9.43036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32133e+04   -7.31718e+06    1.50372e+06   -5.81345e+06    4.91189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10119e+02   -2.24554e+02   -4.63504e+00    6.15118e-06


DD  step 31479999  vol min/aver 0.750  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       31480000    62960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33203e+04    1.22803e+05    8.23445e+04    7.48014e+03   -2.29496e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57548e+04    7.33165e+05    1.14206e+06   -7.81894e+04   -9.43701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29314e+04   -7.31829e+06    1.50391e+06   -5.81438e+06    4.91359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10158e+02   -2.24622e+02    5.42471e+01    6.13588e-06


DD  step 31484999  vol min/aver 0.745  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       31485000    62970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37889e+04    1.22863e+05    8.23203e+04    7.48589e+03   -2.30248e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56911e+04    7.33829e+05    1.13216e+06   -7.81758e+04   -9.42411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30675e+04   -7.31411e+06    1.50807e+06   -5.80604e+06    4.91524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11016e+02   -2.24544e+02    7.09381e-02    6.08803e-06


DD  step 31489999  vol min/aver 0.744  load imb.: force  2.9%  pme mesh/force 0.556
           Step           Time
       31490000    62980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28136e+04    1.23314e+05    8.18861e+04    7.44714e+03   -2.31519e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54517e+04    7.33356e+05    1.13956e+06   -7.82591e+04   -9.43646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28506e+04   -7.32119e+06    1.50477e+06   -5.81643e+06    4.91690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10335e+02   -2.25023e+02    1.58492e+01    6.14482e-06


DD  step 31494999  vol min/aver 0.736  load imb.: force  2.4%  pme mesh/force 0.575
           Step           Time
       31495000    62990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34972e+04    1.23914e+05    8.23144e+04    7.51261e+03   -2.32013e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54311e+04    7.33708e+05    1.13877e+06   -7.83162e+04   -9.43605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30280e+04   -7.31939e+06    1.50382e+06   -5.81556e+06    4.91874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10140e+02   -2.25351e+02    1.71339e+01    6.12179e-06


DD  step 31499999  vol min/aver 0.742  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       31500000    63000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34951e+04    1.23873e+05    8.22284e+04    7.42165e+03   -2.29284e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56704e+04    7.32883e+05    1.13518e+06   -7.81543e+04   -9.42769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32536e+04   -7.31477e+06    1.50255e+06   -5.81222e+06    4.92030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09877e+02   -2.24421e+02    5.02075e-01    6.15173e-06


DD  step 31504999  vol min/aver 0.742  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       31505000    63010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38950e+04    1.24187e+05    8.25906e+04    7.31503e+03   -2.31860e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52694e+04    7.34224e+05    1.13567e+06   -7.82607e+04   -9.42733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27247e+04   -7.31290e+06    1.50333e+06   -5.80957e+06    4.92207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10039e+02   -2.25032e+02   -9.83521e+00    6.17631e-06


DD  step 31509999  vol min/aver 0.749  load imb.: force  3.1%  pme mesh/force 0.589
           Step           Time
       31510000    63020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41531e+04    1.22688e+05    8.19076e+04    7.54654e+03   -2.29563e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53906e+04    7.32927e+05    1.13614e+06   -7.81779e+04   -9.42613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32433e+04   -7.31326e+06    1.50324e+06   -5.81003e+06    4.92364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10019e+02   -2.24556e+02   -3.41233e+01    6.08787e-06

Writing checkpoint, step 31513150 at Mon Jan 16 06:32:32 2023



DD  step 31514999  vol min/aver 0.734  load imb.: force  3.1%  pme mesh/force 0.559
           Step           Time
       31515000    63030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35827e+04    1.23586e+05    8.20409e+04    7.45259e+03   -2.27591e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55122e+04    7.31436e+05    1.13504e+06   -7.81997e+04   -9.42895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31644e+04   -7.31809e+06    1.50113e+06   -5.81697e+06    4.92540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09584e+02   -2.24681e+02    1.36526e+01    6.12813e-06


DD  step 31519999  vol min/aver 0.739  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       31520000    63040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34507e+04    1.23903e+05    8.24519e+04    7.41655e+03   -2.32465e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54098e+04    7.34200e+05    1.13540e+06   -7.81601e+04   -9.43004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31966e+04   -7.31601e+06    1.50618e+06   -5.80983e+06    4.92711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10627e+02   -2.24454e+02   -1.45147e+01    6.13112e-06


DD  step 31524999  vol min/aver 0.734  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       31525000    63050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35825e+04    1.23237e+05    8.18684e+04    7.46847e+03   -2.28413e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55411e+04    7.32685e+05    1.13447e+06   -7.81947e+04   -9.42740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29966e+04   -7.31659e+06    1.50580e+06   -5.81080e+06    4.92867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10547e+02   -2.24653e+02   -2.28717e+01    6.14935e-06


DD  step 31529999  vol min/aver 0.737  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       31530000    63060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29555e+04    1.24119e+05    8.21412e+04    7.59671e+03   -2.30899e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57457e+04    7.33336e+05    1.13772e+06   -7.82359e+04   -9.43182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26840e+04   -7.31685e+06    1.50154e+06   -5.81531e+06    4.93056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09668e+02   -2.24889e+02    1.75713e+01    6.08519e-06


DD  step 31534999  vol min/aver 0.738  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       31535000    63070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34442e+04    1.23699e+05    8.21449e+04    7.40822e+03   -2.33112e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52377e+04    7.32835e+05    1.13322e+06   -7.81714e+04   -9.42327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31151e+04   -7.31364e+06    1.50321e+06   -5.81044e+06    4.93216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10012e+02   -2.24519e+02   -4.49345e+01    6.14671e-06


DD  step 31539999  vol min/aver 0.734  load imb.: force  3.4%  pme mesh/force 0.558
           Step           Time
       31540000    63080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33866e+04    1.23346e+05    8.20411e+04    7.48142e+03   -2.34052e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57491e+04    7.34469e+05    1.13123e+06   -7.82012e+04   -9.42962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26010e+04   -7.32093e+06    1.50372e+06   -5.81720e+06    4.93382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10119e+02   -2.24690e+02   -3.41848e+01    6.15297e-06


DD  step 31544999  vol min/aver 0.723  load imb.: force  3.0%  pme mesh/force 0.551
           Step           Time
       31545000    63090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31027e+04    1.23763e+05    8.21789e+04    7.43255e+03   -2.32021e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54243e+04    7.32951e+05    1.13786e+06   -7.81770e+04   -9.43086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29935e+04   -7.31654e+06    1.50722e+06   -5.80931e+06    4.93548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10841e+02   -2.24551e+02    4.90120e+01    6.20567e-06


DD  step 31549999  vol min/aver 0.724  load imb.: force  2.7%  pme mesh/force 0.550
           Step           Time
       31550000    63100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32481e+04    1.23692e+05    8.14467e+04    7.25625e+03   -2.28043e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58476e+04    7.33290e+05    1.13823e+06   -7.82811e+04   -9.43104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27703e+04   -7.31635e+06    1.50382e+06   -5.81252e+06    4.93719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10140e+02   -2.25149e+02    8.30816e+01    6.14977e-06


DD  step 31554999  vol min/aver 0.738  load imb.: force  4.7%  pme mesh/force 0.580
           Step           Time
       31555000    63110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.44881e+04    1.23276e+05    8.19160e+04    7.36753e+03   -2.30514e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54062e+04    7.33832e+05    1.13179e+06   -7.80137e+04   -9.42155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28326e+04   -7.31170e+06    1.50516e+06   -5.80654e+06    4.93886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10415e+02   -2.23615e+02   -1.16037e+02    6.21101e-06


DD  step 31559999  vol min/aver 0.741  load imb.: force  3.1%  pme mesh/force 0.581
           Step           Time
       31560000    63120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41770e+04    1.24043e+05    8.23767e+04    7.45540e+03   -2.29355e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55681e+04    7.33064e+05    1.13469e+06   -7.81951e+04   -9.42283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33179e+04   -7.30926e+06    1.50507e+06   -5.80419e+06    4.94066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10397e+02   -2.24655e+02    9.02222e+00    6.14265e-06


DD  step 31564999  vol min/aver 0.734  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       31565000    63130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35847e+04    1.22571e+05    8.24010e+04    7.38264e+03   -2.31216e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58767e+04    7.34224e+05    1.13560e+06   -7.82484e+04   -9.42765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30312e+04   -7.31434e+06    1.50121e+06   -5.81313e+06    4.94232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09601e+02   -2.24961e+02    2.77455e+00    6.16981e-06


DD  step 31569999  vol min/aver 0.720  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       31570000    63140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32866e+04    1.22823e+05    8.28561e+04    7.47479e+03   -2.34021e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54090e+04    7.33781e+05    1.14007e+06   -7.81807e+04   -9.43759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26986e+04   -7.32077e+06    1.50469e+06   -5.81608e+06    4.94400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10319e+02   -2.24573e+02    7.91226e+00    6.08416e-06


DD  step 31574999  vol min/aver 0.728  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       31575000    63150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33992e+04    1.23662e+05    8.22254e+04    7.25626e+03   -2.29003e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52456e+04    7.33856e+05    1.13816e+06   -7.81857e+04   -9.43718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31427e+04   -7.32133e+06    1.50180e+06   -5.81952e+06    4.94563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09723e+02   -2.24601e+02   -1.08293e+01    6.24669e-06


DD  step 31579999  vol min/aver 0.722  load imb.: force  2.4%  pme mesh/force 0.550
           Step           Time
       31580000    63160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30474e+04    1.23355e+05    8.23399e+04    7.53986e+03   -2.30317e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53881e+04    7.35005e+05    1.13618e+06   -7.82500e+04   -9.43331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29874e+04   -7.31874e+06    1.50227e+06   -5.81648e+06    4.94730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09819e+02   -2.24970e+02   -1.43619e+00    6.12611e-06


DD  step 31584999  vol min/aver 0.740  load imb.: force  3.4%  pme mesh/force 0.576
           Step           Time
       31585000    63170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29866e+04    1.23974e+05    8.24066e+04    7.36022e+03   -2.28904e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55990e+04    7.34957e+05    1.14098e+06   -7.81663e+04   -9.43712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31847e+04   -7.31673e+06    1.50372e+06   -5.81300e+06    4.94902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10119e+02   -2.24490e+02    7.20523e+01    6.07084e-06


DD  step 31589999  vol min/aver 0.714  load imb.: force  3.0%  pme mesh/force 0.551
           Step           Time
       31590000    63180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37099e+04    1.23952e+05    8.25032e+04    7.43896e+03   -2.28072e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53116e+04    7.33848e+05    1.12724e+06   -7.81381e+04   -9.41606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32266e+04   -7.30978e+06    1.50567e+06   -5.80411e+06    4.95060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10521e+02   -2.24328e+02   -9.51649e+01    6.15415e-06


DD  step 31594999  vol min/aver 0.729  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       31595000    63190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33976e+04    1.23424e+05    8.18726e+04    7.06398e+03   -2.28788e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.50922e+04    7.34659e+05    1.13762e+06   -7.83142e+04   -9.43597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33128e+04   -7.32072e+06    1.50025e+06   -5.82047e+06    4.95244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09403e+02   -2.25339e+02   -2.73972e-01    6.07562e-06


DD  step 31599999  vol min/aver 0.728  load imb.: force  2.5%  pme mesh/force 0.574
           Step           Time
       31600000    63200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32615e+04    1.22571e+05    8.22504e+04    7.36963e+03   -2.27324e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55348e+04    7.33809e+05    1.13801e+06   -7.81147e+04   -9.43037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30543e+04   -7.31535e+06    1.50181e+06   -5.81354e+06    4.95403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09725e+02   -2.24194e+02    1.71472e+01    6.12819e-06


DD  step 31604999  vol min/aver 0.726  load imb.: force  3.5%  pme mesh/force 0.559
           Step           Time
       31605000    63210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36438e+04    1.23579e+05    8.21742e+04    7.25876e+03   -2.30372e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54099e+04    7.33960e+05    1.13746e+06   -7.81625e+04   -9.43442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30955e+04   -7.31903e+06    1.50283e+06   -5.81620e+06    4.95582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09935e+02   -2.24468e+02   -1.21062e+01    6.08854e-06


DD  step 31609999  vol min/aver 0.732  load imb.: force  4.6%  pme mesh/force 0.583
           Step           Time
       31610000    63220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31565e+04    1.22190e+05    8.19755e+04    7.27770e+03   -2.27464e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57754e+04    7.34058e+05    1.13987e+06   -7.81393e+04   -9.43421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26982e+04   -7.31810e+06    1.50203e+06   -5.81606e+06    4.95749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09771e+02   -2.24335e+02    3.94915e+01    6.07373e-06


DD  step 31614999  vol min/aver 0.739  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       31615000    63230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38339e+04    1.23089e+05    8.21926e+04    7.38548e+03   -2.29978e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54238e+04    7.34352e+05    1.13847e+06   -7.81589e+04   -9.43293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29719e+04   -7.31636e+06    1.50448e+06   -5.81189e+06    4.95927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10274e+02   -2.24447e+02    1.57410e+00    6.12564e-06


DD  step 31619999  vol min/aver 0.735  load imb.: force  2.9%  pme mesh/force 0.546
           Step           Time
       31620000    63240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39611e+04    1.22101e+05    8.21735e+04    7.40873e+03   -2.28631e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55835e+04    7.34390e+05    1.13810e+06   -7.82468e+04   -9.43404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34249e+04   -7.31800e+06    1.50339e+06   -5.81461e+06    4.96091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10050e+02   -2.24952e+02    4.00510e+01    6.11131e-06


DD  step 31624999  vol min/aver 0.708  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       31625000    63250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27267e+04    1.22350e+05    8.25204e+04    7.38552e+03   -2.27429e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58493e+04    7.34138e+05    1.13998e+06   -7.82193e+04   -9.43744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28610e+04   -7.32059e+06    1.50151e+06   -5.81908e+06    4.96260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09662e+02   -2.24794e+02    6.54238e+01    6.11352e-06


DD  step 31629999  vol min/aver 0.730  load imb.: force  2.5%  pme mesh/force 0.552
           Step           Time
       31630000    63260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34405e+04    1.23156e+05    8.19081e+04    7.27686e+03   -2.29128e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60420e+04    7.34343e+05    1.13138e+06   -7.80947e+04   -9.42029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30717e+04   -7.31068e+06    1.50310e+06   -5.80758e+06    4.96434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09992e+02   -2.24079e+02   -1.74902e+01    6.17589e-06


DD  step 31634999  vol min/aver 0.742  load imb.: force  3.2%  pme mesh/force 0.566
           Step           Time
       31635000    63270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37561e+04    1.22925e+05    8.23843e+04    7.45696e+03   -2.27308e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53166e+04    7.34120e+05    1.13459e+06   -7.81819e+04   -9.43125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27223e+04   -7.31889e+06    1.50500e+06   -5.81390e+06    4.96605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10382e+02   -2.24580e+02   -2.49252e+01    6.13826e-06


DD  step 31639999  vol min/aver 0.723  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       31640000    63280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41266e+04    1.24335e+05    8.27210e+04    7.59272e+03   -2.31804e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55361e+04    7.34068e+05    1.13541e+06   -7.80961e+04   -9.42420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27902e+04   -7.30890e+06    1.51051e+06   -5.79838e+06    4.96765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11519e+02   -2.24087e+02    2.57234e+00    6.11735e-06


DD  step 31644999  vol min/aver 0.713  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       31645000    63290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36899e+04    1.22797e+05    8.23852e+04    7.52795e+03   -2.28680e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58318e+04    7.34067e+05    1.13446e+06   -7.82028e+04   -9.43093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31021e+04   -7.31813e+06    1.50310e+06   -5.81503e+06    4.96942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09991e+02   -2.24699e+02   -7.21693e+00    6.11782e-06

Writing checkpoint, step 31649100 at Mon Jan 16 06:47:32 2023



DD  step 31649999  vol min/aver 0.720  load imb.: force  2.9%  pme mesh/force 0.536
           Step           Time
       31650000    63300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37889e+04    1.21728e+05    8.23499e+04    7.56090e+03   -2.28142e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58192e+04    7.33645e+05    1.13602e+06   -7.81991e+04   -9.42867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30496e+04   -7.31572e+06    1.50030e+06   -5.81542e+06    4.97105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09414e+02   -2.24678e+02    1.94072e+01    6.14736e-06


DD  step 31654999  vol min/aver 0.719  load imb.: force  3.0%  pme mesh/force 0.550
           Step           Time
       31655000    63310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33892e+04    1.23660e+05    8.23960e+04    7.25281e+03   -2.27096e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54459e+04    7.33324e+05    1.13264e+06   -7.80542e+04   -9.42207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27619e+04   -7.31196e+06    1.50289e+06   -5.80907e+06    4.97273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09947e+02   -2.23847e+02   -2.32925e+01    6.07869e-06


DD  step 31659999  vol min/aver 0.735  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       31660000    63320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32948e+04    1.22375e+05    8.24955e+04    7.40327e+03   -2.28053e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57773e+04    7.35371e+05    1.13332e+06   -7.81292e+04   -9.42485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31520e+04   -7.31260e+06    1.49862e+06   -5.81399e+06    4.97445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09066e+02   -2.24277e+02   -2.48719e+01    6.08315e-06


DD  step 31664999  vol min/aver 0.728  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       31665000    63330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34428e+04    1.23005e+05    8.21845e+04    7.47890e+03   -2.26150e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58418e+04    7.33804e+05    1.14138e+06   -7.83091e+04   -9.44071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28393e+04   -7.32166e+06    1.50410e+06   -5.81756e+06    4.97616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10196e+02   -2.25310e+02    8.59993e+01    6.05195e-06


DD  step 31669999  vol min/aver 0.719  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       31670000    63340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30041e+04    1.23446e+05    8.24659e+04    7.24769e+03   -2.29452e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55520e+04    7.35104e+05    1.13957e+06   -7.82221e+04   -9.43318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30415e+04   -7.31492e+06    1.50240e+06   -5.81252e+06    4.97790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09845e+02   -2.24810e+02    7.08789e+01    6.09642e-06


DD  step 31674999  vol min/aver 0.723  load imb.: force  7.2%  pme mesh/force 0.661
           Step           Time
       31675000    63350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34378e+04    1.22487e+05    8.21582e+04    7.15553e+03   -2.29500e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53812e+04    7.33362e+05    1.13130e+06   -7.81424e+04   -9.42226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31134e+04   -7.31496e+06    1.50239e+06   -5.81257e+06    4.97942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09844e+02   -2.24353e+02   -3.78317e+01    6.07507e-06


DD  step 31679999  vol min/aver 0.730  load imb.: force  3.6%  pme mesh/force 0.590
           Step           Time
       31680000    63360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33172e+04    1.24667e+05    8.22388e+04    7.52470e+03   -2.30462e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52491e+04    7.34300e+05    1.13320e+06   -7.81209e+04   -9.42302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35244e+04   -7.31016e+06    1.50298e+06   -5.80718e+06    4.98123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09965e+02   -2.24230e+02   -1.12046e+01    6.07995e-06


DD  step 31684999  vol min/aver 0.736  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       31685000    63370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31708e+04    1.22594e+05    8.23280e+04    7.52483e+03   -2.27436e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57629e+04    7.34813e+05    1.13990e+06   -7.82205e+04   -9.43448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27008e+04   -7.31666e+06    1.50373e+06   -5.81292e+06    4.98283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10121e+02   -2.24801e+02    7.11212e+01    6.07424e-06


DD  step 31689999  vol min/aver 0.708  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       31690000    63380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34859e+04    1.23606e+05    8.25943e+04    7.55483e+03   -2.28751e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53370e+04    7.35035e+05    1.13790e+06   -7.81937e+04   -9.43268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27454e+04   -7.31549e+06    1.50116e+06   -5.81433e+06    4.98469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09591e+02   -2.24647e+02    1.05985e+01    6.05626e-06


DD  step 31694999  vol min/aver 0.713  load imb.: force  3.9%  pme mesh/force 0.588
           Step           Time
       31695000    63390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32370e+04    1.23248e+05    8.21559e+04    7.24470e+03   -2.31300e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55671e+04    7.35059e+05    1.13110e+06   -7.81889e+04   -9.42312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33909e+04   -7.31343e+06    1.50288e+06   -5.81055e+06    4.98620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09944e+02   -2.24619e+02   -4.35304e+01    6.09682e-06


DD  step 31699999  vol min/aver 0.723  load imb.: force  4.4%  pme mesh/force 0.591
           Step           Time
       31700000    63400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39265e+04    1.24083e+05    8.18950e+04    7.25687e+03   -2.29625e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56676e+04    7.34468e+05    1.13743e+06   -7.82975e+04   -9.43141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30272e+04   -7.31491e+06    1.50288e+06   -5.81203e+06    4.98804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09945e+02   -2.25243e+02    6.63544e+01    6.18023e-06


DD  step 31704999  vol min/aver 0.734  load imb.: force  3.9%  pme mesh/force 0.570
           Step           Time
       31705000    63410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40482e+04    1.23747e+05    8.21301e+04    7.59813e+03   -2.26047e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52841e+04    7.33938e+05    1.13743e+06   -7.81434e+04   -9.42882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.36164e+04   -7.31178e+06    1.50353e+06   -5.80824e+06    4.98970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10080e+02   -2.24358e+02    2.80475e+00    6.08319e-06


DD  step 31709999  vol min/aver 0.740  load imb.: force  3.2%  pme mesh/force 0.567
           Step           Time
       31710000    63420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37229e+04    1.24173e+05    8.18101e+04    7.45175e+03   -2.27579e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52347e+04    7.34466e+05    1.13305e+06   -7.81767e+04   -9.42732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28236e+04   -7.31552e+06    1.50695e+06   -5.80857e+06    4.99146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10785e+02   -2.24549e+02   -3.04748e+01    6.07875e-06


DD  step 31714999  vol min/aver 0.738  load imb.: force  3.5%  pme mesh/force 0.556
           Step           Time
       31715000    63430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29667e+04    1.23194e+05    8.22602e+04    7.45837e+03   -2.28641e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57272e+04    7.34110e+05    1.13747e+06   -7.82710e+04   -9.43712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28468e+04   -7.32223e+06    1.50558e+06   -5.81665e+06    4.99312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10501e+02   -2.25091e+02    8.05424e+00    6.14395e-06


DD  step 31719999  vol min/aver 0.714  load imb.: force  3.0%  pme mesh/force 0.548
           Step           Time
       31720000    63440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36404e+04    1.23811e+05    8.25156e+04    7.43264e+03   -2.30709e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54731e+04    7.33379e+05    1.13571e+06   -7.81741e+04   -9.42594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28583e+04   -7.31235e+06    1.50095e+06   -5.81140e+06    4.99490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09547e+02   -2.24535e+02   -3.01676e+01    6.03952e-06


DD  step 31724999  vol min/aver 0.720  load imb.: force  2.8%  pme mesh/force 0.593
           Step           Time
       31725000    63450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30060e+04    1.23670e+05    8.27473e+04    7.25443e+03   -2.27382e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54597e+04    7.33499e+05    1.14067e+06   -7.82240e+04   -9.43674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29349e+04   -7.31847e+06    1.50686e+06   -5.81161e+06    4.99645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10766e+02   -2.24821e+02    3.70820e+01    6.15396e-06


DD  step 31729999  vol min/aver 0.726  load imb.: force  5.3%  pme mesh/force 0.584
           Step           Time
       31730000    63460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34016e+04    1.23609e+05    8.23503e+04    7.29086e+03   -2.29906e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57176e+04    7.33080e+05    1.13465e+06   -7.81366e+04   -9.42294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29318e+04   -7.31104e+06    1.50528e+06   -5.80576e+06    4.99829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10441e+02   -2.24320e+02    1.43614e+01    6.08954e-06


DD  step 31734999  vol min/aver 0.713  load imb.: force  4.1%  pme mesh/force 0.591
           Step           Time
       31735000    63470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.43419e+04    1.23137e+05    8.23506e+04    7.37231e+03   -2.28924e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54925e+04    7.33943e+05    1.13165e+06   -7.81490e+04   -9.42246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29264e+04   -7.31229e+06    1.50044e+06   -5.81185e+06    5.00004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09441e+02   -2.24391e+02   -5.56220e+01    6.07850e-06


DD  step 31739999  vol min/aver 0.730  load imb.: force  4.1%  pme mesh/force 0.576
           Step           Time
       31740000    63480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42580e+04    1.23408e+05    8.22262e+04    7.47178e+03   -2.30236e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.50888e+04    7.32961e+05    1.14001e+06   -7.82262e+04   -9.43398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27847e+04   -7.31702e+06    1.50342e+06   -5.81360e+06    5.00168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10056e+02   -2.24834e+02    1.09283e+01    6.05151e-06


DD  step 31744999  vol min/aver 0.711  load imb.: force  3.5%  pme mesh/force 0.576
           Step           Time
       31745000    63490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38320e+04    1.23827e+05    8.25848e+04    7.31612e+03   -2.30401e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57496e+04    7.34205e+05    1.13076e+06   -7.81311e+04   -9.42420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29780e+04   -7.31412e+06    1.50755e+06   -5.80657e+06    5.00329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10909e+02   -2.24288e+02   -1.93465e+01    6.05091e-06


DD  step 31749999  vol min/aver 0.723  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       31750000    63500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31696e+04    1.23321e+05    8.20205e+04    7.34004e+03   -2.29604e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54395e+04    7.34649e+05    1.13615e+06   -7.81973e+04   -9.43086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31832e+04   -7.31675e+06    1.50574e+06   -5.81100e+06    5.00499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10536e+02   -2.24667e+02   -1.86763e+00    6.01053e-06


DD  step 31754999  vol min/aver 0.737  load imb.: force  3.5%  pme mesh/force 0.558
           Step           Time
       31755000    63510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34677e+04    1.23762e+05    8.25673e+04    7.35072e+03   -2.28702e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57691e+04    7.35417e+05    1.13358e+06   -7.81586e+04   -9.42597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33711e+04   -7.31171e+06    1.50322e+06   -5.80850e+06    5.00681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10014e+02   -2.24446e+02    3.71815e+01    6.03258e-06


DD  step 31759999  vol min/aver 0.735  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       31760000    63520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30199e+04    1.23290e+05    8.18031e+04    7.39167e+03   -2.29169e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56744e+04    7.36001e+05    1.14037e+06   -7.81658e+04   -9.43861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30998e+04   -7.31904e+06    1.50337e+06   -5.81568e+06    5.00847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10045e+02   -2.24487e+02    6.41991e+01    6.05201e-06


DD  step 31764999  vol min/aver 0.713  load imb.: force  3.4%  pme mesh/force 0.601
           Step           Time
       31765000    63530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32590e+04    1.23392e+05    8.19513e+04    7.17127e+03   -2.31712e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54403e+04    7.34214e+05    1.13622e+06   -7.82140e+04   -9.43018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30869e+04   -7.31682e+06    1.50210e+06   -5.81472e+06    5.01013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09785e+02   -2.24764e+02    7.54332e+00    6.09694e-06


DD  step 31769999  vol min/aver 0.722  load imb.: force  4.1%  pme mesh/force 0.612
           Step           Time
       31770000    63540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36543e+04    1.22702e+05    8.19699e+04    7.33609e+03   -2.28580e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52406e+04    7.33118e+05    1.13157e+06   -7.81914e+04   -9.42534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31684e+04   -7.31763e+06    1.50173e+06   -5.81590e+06    5.01174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09708e+02   -2.24634e+02   -7.58045e+01    6.05590e-06


DD  step 31774999  vol min/aver 0.733  load imb.: force  2.6%  pme mesh/force 0.545
           Step           Time
       31775000    63550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33672e+04    1.22531e+05    8.22409e+04    7.44791e+03   -2.27089e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55328e+04    7.33841e+05    1.13617e+06   -7.80881e+04   -9.42547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32888e+04   -7.31185e+06    1.50332e+06   -5.80853e+06    5.01354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10037e+02   -2.24042e+02   -2.05500e+01    6.05142e-06


DD  step 31779999  vol min/aver 0.719  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       31780000    63560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37259e+04    1.24506e+05    8.28286e+04    7.25417e+03   -2.29934e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55456e+04    7.33109e+05    1.13451e+06   -7.81786e+04   -9.42427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30231e+04   -7.31094e+06    1.50577e+06   -5.80517e+06    5.01534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10541e+02   -2.24561e+02    1.11877e-01    6.13836e-06

Writing checkpoint, step 31783650 at Mon Jan 16 07:02:32 2023



DD  step 31784999  vol min/aver 0.712  load imb.: force  2.7%  pme mesh/force 0.546
           Step           Time
       31785000    63570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33871e+04    1.22753e+05    8.26008e+04    7.40043e+03   -2.26604e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52641e+04    7.34037e+05    1.13546e+06   -7.81806e+04   -9.43185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32354e+04   -7.31855e+06    1.50273e+06   -5.81582e+06    5.01687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09914e+02   -2.24572e+02   -2.06078e+01    5.92356e-06


DD  step 31789999  vol min/aver 0.719  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       31790000    63580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30264e+04    1.23739e+05    8.22145e+04    7.50825e+03   -2.28550e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55077e+04    7.34584e+05    1.13911e+06   -7.81851e+04   -9.43150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28230e+04   -7.31403e+06    1.50478e+06   -5.80925e+06    5.01864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10337e+02   -2.24598e+02    3.73609e+01    6.00694e-06


DD  step 31794999  vol min/aver 0.730  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       31795000    63590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37439e+04    1.23878e+05    8.27479e+04    7.48548e+03   -2.29357e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53206e+04    7.32964e+05    1.13459e+06   -7.80742e+04   -9.42878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29113e+04   -7.31615e+06    1.50437e+06   -5.81178e+06    5.02036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10252e+02   -2.23962e+02   -2.25605e+01    6.01851e-06


DD  step 31799999  vol min/aver 0.740  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       31800000    63600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32288e+04    1.23554e+05    8.24604e+04    7.40700e+03   -2.27845e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58170e+04    7.34577e+05    1.13387e+06   -7.82221e+04   -9.42839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31814e+04   -7.31530e+06    1.50367e+06   -5.81163e+06    5.02201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10109e+02   -2.24810e+02   -6.58257e+00    6.04704e-06


DD  step 31804999  vol min/aver 0.722  load imb.: force  3.3%  pme mesh/force 0.553
           Step           Time
       31805000    63610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38913e+04    1.22559e+05    8.21773e+04    7.19988e+03   -2.27403e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51404e+04    7.34115e+05    1.14111e+06   -7.81602e+04   -9.44115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30338e+04   -7.32282e+06    1.49899e+06   -5.82384e+06    5.02374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09143e+02   -2.24455e+02   -3.43830e+01    5.97435e-06


DD  step 31809999  vol min/aver 0.733  load imb.: force  3.0%  pme mesh/force 0.553
           Step           Time
       31810000    63620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31974e+04    1.23471e+05    8.25274e+04    7.53032e+03   -2.29746e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56166e+04    7.33991e+05    1.13111e+06   -7.82074e+04   -9.42558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29029e+04   -7.31641e+06    1.50095e+06   -5.81547e+06    5.02545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09546e+02   -2.24726e+02   -2.84208e+01    6.07557e-06


DD  step 31814999  vol min/aver 0.724  load imb.: force  3.5%  pme mesh/force 0.561
           Step           Time
       31815000    63630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37206e+04    1.22741e+05    8.23073e+04    7.33287e+03   -2.27662e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54425e+04    7.33662e+05    1.13743e+06   -7.81717e+04   -9.43323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29361e+04   -7.31859e+06    1.50321e+06   -5.81539e+06    5.02719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10013e+02   -2.24521e+02    9.57822e+00    6.06695e-06


DD  step 31819999  vol min/aver 0.720  load imb.: force  2.7%  pme mesh/force 0.549
           Step           Time
       31820000    63640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36717e+04    1.22913e+05    8.27563e+04    7.45745e+03   -2.31215e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55673e+04    7.34949e+05    1.14165e+06   -7.80705e+04   -9.43639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27884e+04   -7.31583e+06    1.50638e+06   -5.80946e+06    5.02889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10666e+02   -2.23941e+02    5.00949e+01    6.08871e-06


DD  step 31824999  vol min/aver 0.730  load imb.: force  3.3%  pme mesh/force 0.568
           Step           Time
       31825000    63650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39602e+04    1.23207e+05    8.20725e+04    7.58281e+03   -2.27356e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55536e+04    7.34111e+05    1.13509e+06   -7.82107e+04   -9.42988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29954e+04   -7.31626e+06    1.50580e+06   -5.81046e+06    5.03053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10547e+02   -2.24745e+02   -2.41193e+01    6.07457e-06


DD  step 31829999  vol min/aver 0.724  load imb.: force  4.7%  pme mesh/force 0.583
           Step           Time
       31830000    63660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33653e+04    1.23595e+05    8.23750e+04    7.52644e+03   -2.26702e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55698e+04    7.34602e+05    1.14105e+06   -7.82187e+04   -9.43941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29197e+04   -7.31930e+06    1.50664e+06   -5.81266e+06    5.03220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10721e+02   -2.24791e+02    8.21267e+01    6.15689e-06


DD  step 31834999  vol min/aver 0.728  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       31835000    63670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32349e+04    1.22669e+05    8.21141e+04    7.53773e+03   -2.27387e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57804e+04    7.34003e+05    1.13801e+06   -7.82151e+04   -9.43559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31307e+04   -7.32006e+06    1.50215e+06   -5.81791e+06    5.03390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09794e+02   -2.24770e+02    2.08948e+01    6.04619e-06


DD  step 31839999  vol min/aver 0.730  load imb.: force  2.9%  pme mesh/force 0.550
           Step           Time
       31840000    63680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32526e+04    1.23328e+05    8.23453e+04    7.54691e+03   -2.30160e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58214e+04    7.33759e+05    1.13491e+06   -7.82558e+04   -9.42680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32470e+04   -7.31387e+06    1.50258e+06   -5.81129e+06    5.03558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09883e+02   -2.25004e+02    3.16748e+01    6.02958e-06


DD  step 31844999  vol min/aver 0.725  load imb.: force  2.0%  pme mesh/force 0.560
           Step           Time
       31845000    63690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31035e+04    1.22697e+05    8.26455e+04    7.48162e+03   -2.29840e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57897e+04    7.33101e+05    1.13675e+06   -7.82279e+04   -9.43477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29853e+04   -7.32143e+06    1.50433e+06   -5.81710e+06    5.03723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10245e+02   -2.24843e+02    2.73671e+01    6.05431e-06


DD  step 31849999  vol min/aver 0.698  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       31850000    63700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33665e+04    1.22158e+05    8.26718e+04    7.17364e+03   -2.29669e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54146e+04    7.33509e+05    1.13575e+06   -7.81578e+04   -9.43004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28171e+04   -7.31830e+06    1.50265e+06   -5.81565e+06    5.03888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09897e+02   -2.24441e+02   -2.38862e+01    6.06586e-06


DD  step 31854999  vol min/aver 0.716  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       31855000    63710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36503e+04    1.23940e+05    8.23835e+04    7.66854e+03   -2.28305e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54150e+04    7.34508e+05    1.13089e+06   -7.81357e+04   -9.42105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31740e+04   -7.31039e+06    1.50879e+06   -5.80160e+06    5.04073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11164e+02   -2.24314e+02   -2.99424e+01    6.01526e-06


DD  step 31859999  vol min/aver 0.718  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       31860000    63720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35295e+04    1.23067e+05    8.25078e+04    7.47546e+03   -2.28287e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53234e+04    7.34462e+05    1.13551e+06   -7.81600e+04   -9.43018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27030e+04   -7.31658e+06    1.50501e+06   -5.81157e+06    5.04237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10385e+02   -2.24454e+02   -7.27800e+00    6.12970e-06


DD  step 31864999  vol min/aver 0.738  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       31865000    63730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32481e+04    1.22241e+05    8.22925e+04    7.34185e+03   -2.28980e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55110e+04    7.34560e+05    1.13653e+06   -7.81759e+04   -9.44044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.23620e+04   -7.32743e+06    1.50670e+06   -5.82073e+06    5.04393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10733e+02   -2.24545e+02   -3.20287e+01    5.93543e-06


DD  step 31869999  vol min/aver 0.727  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       31870000    63740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32963e+04    1.24328e+05    8.24117e+04    7.26434e+03   -2.29616e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53285e+04    7.34412e+05    1.13296e+06   -7.81801e+04   -9.43037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27536e+04   -7.31876e+06    1.49901e+06   -5.81975e+06    5.04582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09147e+02   -2.24569e+02   -4.39954e+01    6.07251e-06


DD  step 31874999  vol min/aver 0.716  load imb.: force  2.3%  pme mesh/force 0.548
           Step           Time
       31875000    63750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28986e+04    1.23242e+05    8.21334e+04    7.28589e+03   -2.27951e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57165e+04    7.34654e+05    1.13466e+06   -7.81792e+04   -9.42773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28185e+04   -7.31530e+06    1.50298e+06   -5.81232e+06    5.04739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09965e+02   -2.24564e+02    1.06579e+01    6.07458e-06


DD  step 31879999  vol min/aver 0.737  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       31880000    63760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37374e+04    1.23388e+05    8.21441e+04    7.34391e+03   -2.29632e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.50458e+04    7.33957e+05    1.13255e+06   -7.80539e+04   -9.42351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31750e+04   -7.31318e+06    1.50272e+06   -5.81046e+06    5.04908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09913e+02   -2.23846e+02   -6.39827e+01    6.03024e-06


DD  step 31884999  vol min/aver 0.715  load imb.: force  2.9%  pme mesh/force 0.551
           Step           Time
       31885000    63770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33034e+04    1.23871e+05    8.23726e+04    7.47651e+03   -2.28396e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53786e+04    7.34070e+05    1.13403e+06   -7.81947e+04   -9.43305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29416e+04   -7.32065e+06    1.50539e+06   -5.81525e+06    5.05089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10464e+02   -2.24653e+02   -5.03738e+01    6.08576e-06


DD  step 31889999  vol min/aver 0.727  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       31890000    63780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35710e+04    1.23128e+05    8.22207e+04    7.31754e+03   -2.27633e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53698e+04    7.33940e+05    1.13733e+06   -7.82492e+04   -9.43234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30396e+04   -7.31744e+06    1.50188e+06   -5.81556e+06    5.05253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09739e+02   -2.24966e+02    2.53116e+01    6.03874e-06


DD  step 31894999  vol min/aver 0.710  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       31895000    63790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36158e+04    1.22730e+05    8.20123e+04    7.36598e+03   -2.27127e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55221e+04    7.33549e+05    1.13043e+06   -7.82079e+04   -9.42716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34514e+04   -7.31940e+06    1.49866e+06   -5.82074e+06    5.05417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09075e+02   -2.24729e+02   -1.00523e+02    6.05556e-06


DD  step 31899999  vol min/aver 0.730  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       31900000    63800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39131e+04    1.23198e+05    8.26717e+04    7.43961e+03   -2.27619e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57320e+04    7.34532e+05    1.13989e+06   -7.81896e+04   -9.43585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33053e+04   -7.31612e+06    1.50116e+06   -5.81496e+06    5.05598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09590e+02   -2.24624e+02    6.04791e+01    6.06327e-06


DD  step 31904999  vol min/aver 0.720  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       31905000    63810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39462e+04    1.23400e+05    8.20143e+04    7.28336e+03   -2.26702e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53162e+04    7.34283e+05    1.13485e+06   -7.81876e+04   -9.42893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29118e+04   -7.31579e+06    1.50105e+06   -5.81474e+06    5.05764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09568e+02   -2.24612e+02   -2.73797e+01    6.06225e-06


DD  step 31909999  vol min/aver 0.731  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       31910000    63820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30201e+04    1.22434e+05    8.22386e+04    7.48239e+03   -2.27861e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56277e+04    7.34796e+05    1.13434e+06   -7.82097e+04   -9.42666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31655e+04   -7.31455e+06    1.50203e+06   -5.81253e+06    5.05928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09769e+02   -2.24739e+02   -1.65222e+01    6.02756e-06


DD  step 31914999  vol min/aver 0.712  load imb.: force  2.9%  pme mesh/force 0.551
           Step           Time
       31915000    63830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41834e+04    1.23108e+05    8.19425e+04    7.35757e+03   -2.29587e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56139e+04    7.34694e+05    1.13449e+06   -7.81767e+04   -9.42986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35239e+04   -7.31609e+06    1.50297e+06   -5.81311e+06    5.06113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09965e+02   -2.24549e+02   -3.62493e+01    6.08567e-06

Writing checkpoint, step 31919300 at Mon Jan 16 07:17:32 2023



DD  step 31919999  vol min/aver 0.717  load imb.: force  3.6%  pme mesh/force 0.568
           Step           Time
       31920000    63840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33308e+04    1.24402e+05    8.21540e+04    7.41504e+03   -2.30701e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55997e+04    7.34507e+05    1.14028e+06   -7.82379e+04   -9.43054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32527e+04   -7.31090e+06    1.50219e+06   -5.80871e+06    5.06289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09803e+02   -2.24901e+02    7.38037e+01    6.10688e-06


DD  step 31924999  vol min/aver 0.713  load imb.: force  3.5%  pme mesh/force 0.556
           Step           Time
       31925000    63850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37485e+04    1.23802e+05    8.24214e+04    7.38762e+03   -2.27500e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54522e+04    7.33352e+05    1.13792e+06   -7.81446e+04   -9.43203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33571e+04   -7.31548e+06    1.50566e+06   -5.80982e+06    5.06454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10518e+02   -2.24365e+02    1.45112e+01    6.11656e-06


DD  step 31929999  vol min/aver 0.720  load imb.: force  3.8%  pme mesh/force 0.572
           Step           Time
       31930000    63860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28979e+04    1.23171e+05    8.22964e+04    7.27945e+03   -2.27671e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59489e+04    7.35134e+05    1.14191e+06   -7.82429e+04   -9.43849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32216e+04   -7.31764e+06    1.50846e+06   -5.80918e+06    5.06616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11096e+02   -2.24929e+02    9.05340e+01    6.08685e-06


DD  step 31934999  vol min/aver 0.715  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       31935000    63870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35674e+04    1.23808e+05    8.18638e+04    7.55613e+03   -2.25513e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51242e+04    7.33753e+05    1.12960e+06   -7.81636e+04   -9.42250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29664e+04   -7.31497e+06    1.50140e+06   -5.81357e+06    5.06788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09640e+02   -2.24474e+02   -9.71603e+01    6.00540e-06


DD  step 31939999  vol min/aver 0.730  load imb.: force  2.4%  pme mesh/force 0.551
           Step           Time
       31940000    63880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38730e+04    1.23642e+05    8.21710e+04    7.35619e+03   -2.26001e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53209e+04    7.33748e+05    1.13686e+06   -7.81680e+04   -9.42984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32822e+04   -7.31436e+06    1.50472e+06   -5.80964e+06    5.06962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10325e+02   -2.24500e+02   -3.57942e+01    6.05691e-06


DD  step 31944999  vol min/aver 0.719  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       31945000    63890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31074e+04    1.24626e+05    8.22553e+04    7.38304e+03   -2.27911e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57279e+04    7.33794e+05    1.13777e+06   -7.82065e+04   -9.42984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29463e+04   -7.31322e+06    1.50553e+06   -5.80769e+06    5.07136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10492e+02   -2.24721e+02    6.52235e+01    6.08141e-06


DD  step 31949999  vol min/aver 0.740  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       31950000    63900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33948e+04    1.23432e+05    8.20815e+04    7.29849e+03   -2.27832e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56213e+04    7.33702e+05    1.13198e+06   -7.82674e+04   -9.43039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30173e+04   -7.32091e+06    1.49956e+06   -5.82134e+06    5.07307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09261e+02   -2.25070e+02   -4.26731e+01    6.02071e-06


DD  step 31954999  vol min/aver 0.727  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       31955000    63910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35771e+04    1.23132e+05    8.20699e+04    7.50013e+03   -2.29314e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57771e+04    7.32421e+05    1.13324e+06   -7.82756e+04   -9.42879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31985e+04   -7.31908e+06    1.50416e+06   -5.81492e+06    5.07482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10208e+02   -2.25117e+02    2.16967e+01    6.03541e-06


DD  step 31959999  vol min/aver 0.745  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       31960000    63920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32635e+04    1.22895e+05    8.23097e+04    7.41431e+03   -2.25314e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54623e+04    7.33300e+05    1.13766e+06   -7.81967e+04   -9.43318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26105e+04   -7.31899e+06    1.50081e+06   -5.81818e+06    5.07647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09518e+02   -2.24665e+02   -3.61916e+00    6.08023e-06


DD  step 31964999  vol min/aver 0.723  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       31965000    63930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33181e+04    1.22006e+05    8.20208e+04    7.30945e+03   -2.25848e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54469e+04    7.33143e+05    1.13315e+06   -7.82243e+04   -9.42853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28439e+04   -7.32010e+06    1.50550e+06   -5.81460e+06    5.07805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10486e+02   -2.24823e+02   -3.72868e+01    6.08484e-06


DD  step 31969999  vol min/aver 0.719  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       31970000    63940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39523e+04    1.23006e+05    8.27419e+04    7.45086e+03   -2.26338e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51792e+04    7.33011e+05    1.13290e+06   -7.82560e+04   -9.43099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33286e+04   -7.32031e+06    1.50257e+06   -5.81774e+06    5.07984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09881e+02   -2.25005e+02   -3.32168e+01    6.09151e-06


DD  step 31974999  vol min/aver 0.702  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       31975000    63950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34569e+04    1.23832e+05    8.21337e+04    7.30296e+03   -2.29949e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54403e+04    7.32128e+05    1.13077e+06   -7.82017e+04   -9.42279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32743e+04   -7.31565e+06    1.50192e+06   -5.81374e+06    5.08162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09747e+02   -2.24693e+02   -8.63876e+01    5.98896e-06


DD  step 31979999  vol min/aver 0.715  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       31980000    63960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42417e+04    1.23370e+05    8.21526e+04    7.50152e+03   -2.30756e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52263e+04    7.32999e+05    1.13151e+06   -7.81120e+04   -9.41905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30334e+04   -7.31020e+06    1.50457e+06   -5.80563e+06    5.08324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10293e+02   -2.24179e+02   -5.38698e+01    6.12268e-06


DD  step 31984999  vol min/aver 0.720  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       31985000    63970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32593e+04    1.24203e+05    8.26313e+04    7.48890e+03   -2.30499e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59469e+04    7.32865e+05    1.13189e+06   -7.82523e+04   -9.42188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34937e+04   -7.31140e+06    1.50360e+06   -5.80781e+06    5.08509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10093e+02   -2.24984e+02    3.06731e+01    6.03337e-06


DD  step 31989999  vol min/aver 0.699  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       31990000    63980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37699e+04    1.23494e+05    8.24504e+04    7.40404e+03   -2.26812e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54477e+04    7.32949e+05    1.13544e+06   -7.81615e+04   -9.43049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29456e+04   -7.31743e+06    1.50471e+06   -5.81272e+06    5.08674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10322e+02   -2.24463e+02   -3.84682e+01    6.11635e-06


DD  step 31994999  vol min/aver 0.723  load imb.: force  3.1%  pme mesh/force 0.560
           Step           Time
       31995000    63990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30048e+04    1.22843e+05    8.24271e+04    7.56702e+03   -2.27704e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57498e+04    7.35848e+05    1.13717e+06   -7.82392e+04   -9.43700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31791e+04   -7.32022e+06    1.50718e+06   -5.81304e+06    5.08844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10832e+02   -2.24908e+02    1.96338e+01    6.13746e-06


DD  step 31999999  vol min/aver 0.722  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       32000000    64000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34159e+04    1.23245e+05    8.21036e+04    7.35723e+03   -2.28501e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55446e+04    7.34641e+05    1.13662e+06   -7.81815e+04   -9.43278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29569e+04   -7.31793e+06    1.50045e+06   -5.81748e+06    5.09012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09444e+02   -2.24577e+02    2.20673e+01    6.06245e-06


DD  step 32004999  vol min/aver 0.724  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       32005000    64010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34491e+04    1.23178e+05    8.22104e+04    7.48270e+03   -2.26740e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55715e+04    7.32942e+05    1.14090e+06   -7.82037e+04   -9.43783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32537e+04   -7.31972e+06    1.50191e+06   -5.81781e+06    5.09193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09745e+02   -2.24704e+02    7.31854e+00    6.03839e-06


DD  step 32009999  vol min/aver 0.714  load imb.: force  3.2%  pme mesh/force 0.565
           Step           Time
       32010000    64020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34400e+04    1.22986e+05    8.20238e+04    7.46132e+03   -2.28645e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55838e+04    7.33702e+05    1.13808e+06   -7.82371e+04   -9.43143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32128e+04   -7.31604e+06    1.49986e+06   -5.81618e+06    5.09358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09322e+02   -2.24896e+02    1.19637e+01    6.03669e-06


DD  step 32014999  vol min/aver 0.701  load imb.: force  3.3%  pme mesh/force 0.553
           Step           Time
       32015000    64030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34806e+04    1.23648e+05    8.21313e+04    7.38723e+03   -2.24361e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54997e+04    7.33946e+05    1.13506e+06   -7.80845e+04   -9.42950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32742e+04   -7.31559e+06    1.50785e+06   -5.80774e+06    5.09519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10970e+02   -2.24021e+02   -3.25175e+01    6.05842e-06


DD  step 32019999  vol min/aver 0.708  load imb.: force  4.6%  pme mesh/force 0.572
           Step           Time
       32020000    64040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34461e+04    1.22823e+05    8.22100e+04    7.43713e+03   -2.24841e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52943e+04    7.33841e+05    1.13832e+06   -7.82276e+04   -9.43494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32005e+04   -7.31908e+06    1.50027e+06   -5.81881e+06    5.09702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09407e+02   -2.24842e+02    1.25983e+01    6.04170e-06


DD  step 32024999  vol min/aver 0.716  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       32025000    64050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30875e+04    1.23070e+05    8.19065e+04    7.45253e+03   -2.23883e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55895e+04    7.33282e+05    1.13291e+06   -7.81315e+04   -9.42639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31444e+04   -7.31647e+06    1.50236e+06   -5.81411e+06    5.09863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09839e+02   -2.24290e+02   -1.71624e+01    6.08879e-06


DD  step 32029999  vol min/aver 0.717  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       32030000    64060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36445e+04    1.23025e+05    8.24951e+04    7.32061e+03   -2.25776e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56497e+04    7.33172e+05    1.13949e+06   -7.81359e+04   -9.43499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30860e+04   -7.31783e+06    1.50240e+06   -5.81542e+06    5.10041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09847e+02   -2.24315e+02   -1.81442e+01    6.07481e-06


DD  step 32034999  vol min/aver 0.712  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       32035000    64070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38731e+04    1.24072e+05    8.21394e+04    7.55176e+03   -2.28348e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56295e+04    7.32254e+05    1.12918e+06   -7.81251e+04   -9.41995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34104e+04   -7.31280e+06    1.50383e+06   -5.80897e+06    5.10208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10142e+02   -2.24253e+02   -6.47473e+01    6.14029e-06


DD  step 32039999  vol min/aver 0.735  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       32040000    64080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37080e+04    1.23557e+05    8.20660e+04    7.51442e+03   -2.25029e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55245e+04    7.31819e+05    1.13400e+06   -7.82119e+04   -9.42845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31177e+04   -7.31786e+06    1.50050e+06   -5.81736e+06    5.10385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09454e+02   -2.24751e+02   -3.78916e+01    6.07046e-06


DD  step 32044999  vol min/aver 0.730  load imb.: force  2.0%  pme mesh/force 0.554
           Step           Time
       32045000    64090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34757e+04    1.22294e+05    8.24364e+04    7.46132e+03   -2.27669e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57148e+04    7.33844e+05    1.13759e+06   -7.82055e+04   -9.43328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30501e+04   -7.31839e+06    1.50230e+06   -5.81609e+06    5.10554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09826e+02   -2.24715e+02    2.26332e+01    6.06580e-06


DD  step 32049999  vol min/aver 0.711  load imb.: force  2.7%  pme mesh/force 0.550
           Step           Time
       32050000    64100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30183e+04    1.23107e+05    8.28372e+04    7.54527e+03   -2.26571e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55004e+04    7.34128e+05    1.13351e+06   -7.81062e+04   -9.42551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32363e+04   -7.31339e+06    1.50444e+06   -5.80895e+06    5.10721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10267e+02   -2.24145e+02   -9.38806e+00    6.11635e-06


DD  step 32054999  vol min/aver 0.707  load imb.: force  2.9%  pme mesh/force 0.551
           Step           Time
       32055000    64110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33095e+04    1.22906e+05    8.31089e+04    7.60946e+03   -2.28938e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56656e+04    7.33394e+05    1.13697e+06   -7.82308e+04   -9.43223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29935e+04   -7.31740e+06    1.50069e+06   -5.81671e+06    5.10892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09494e+02   -2.24860e+02    1.36006e+01    6.05044e-06

Writing checkpoint, step 32055050 at Mon Jan 16 07:32:32 2023



DD  step 32059999  vol min/aver 0.715  load imb.: force  2.9%  pme mesh/force 0.552
           Step           Time
       32060000    64120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35266e+04    1.22459e+05    8.19921e+04    7.25003e+03   -2.31184e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53343e+04    7.34241e+05    1.13180e+06   -7.80859e+04   -9.43240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30757e+04   -7.32392e+06    1.50147e+06   -5.82245e+06    5.11058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09654e+02   -2.24029e+02   -1.15760e+02    6.18564e-06


DD  step 32064999  vol min/aver 0.725  load imb.: force  3.3%  pme mesh/force 0.550
           Step           Time
       32065000    64130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31376e+04    1.23232e+05    8.22980e+04    7.37541e+03   -2.29612e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59024e+04    7.34528e+05    1.13042e+06   -7.81841e+04   -9.42584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31210e+04   -7.31697e+06    1.50057e+06   -5.81640e+06    5.11229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09468e+02   -2.24592e+02   -4.75060e+01    6.14481e-06


DD  step 32069999  vol min/aver 0.729  load imb.: force  3.6%  pme mesh/force 0.562
           Step           Time
       32070000    64140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31171e+04    1.22593e+05    8.25391e+04    7.35224e+03   -2.28652e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54288e+04    7.33208e+05    1.13111e+06   -7.81318e+04   -9.42484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29079e+04   -7.31758e+06    1.50100e+06   -5.81658e+06    5.11401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09558e+02   -2.24292e+02   -6.99380e+01    6.11155e-06


DD  step 32074999  vol min/aver 0.719  load imb.: force  2.1%  pme mesh/force 0.548
           Step           Time
       32075000    64150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32787e+04    1.22454e+05    8.26921e+04    7.15784e+03   -2.27513e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55017e+04    7.34253e+05    1.13284e+06   -7.82079e+04   -9.43200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30389e+04   -7.32174e+06    1.50149e+06   -5.82025e+06    5.11576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09658e+02   -2.24729e+02   -3.05961e+01    6.10605e-06


DD  step 32079999  vol min/aver 0.733  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       32080000    64160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35413e+04    1.23939e+05    8.25630e+04    7.39533e+03   -2.29469e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55563e+04    7.32720e+05    1.13764e+06   -7.82282e+04   -9.43363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30020e+04   -7.31845e+06    1.50550e+06   -5.81294e+06    5.11742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10486e+02   -2.24845e+02    1.34250e+01    6.00989e-06


DD  step 32084999  vol min/aver 0.720  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       32085000    64170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32332e+04    1.22991e+05    8.28331e+04    7.25221e+03   -2.29038e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51946e+04    7.33318e+05    1.13497e+06   -7.81676e+04   -9.43219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32309e+04   -7.32024e+06    1.50309e+06   -5.81715e+06    5.11908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09989e+02   -2.24497e+02   -1.78352e+01    6.10868e-06


DD  step 32089999  vol min/aver 0.731  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       32090000    64180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35474e+04    1.23539e+05    8.18768e+04    7.25353e+03   -2.27456e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55762e+04    7.32864e+05    1.13223e+06   -7.81460e+04   -9.41953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31865e+04   -7.31035e+06    1.50474e+06   -5.80561e+06    5.12078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10328e+02   -2.24373e+02   -3.10455e+01    6.09651e-06


DD  step 32094999  vol min/aver 0.730  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       32095000    64190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31717e+04    1.22110e+05    8.27333e+04    7.31709e+03   -2.30158e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57256e+04    7.34053e+05    1.13614e+06   -7.81645e+04   -9.43000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30831e+04   -7.31685e+06    1.50388e+06   -5.81296e+06    5.12255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10152e+02   -2.24479e+02   -2.56099e+01    6.10204e-06


DD  step 32099999  vol min/aver 0.721  load imb.: force  3.6%  pme mesh/force 0.571
           Step           Time
       32100000    64200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37786e+04    1.23669e+05    8.22532e+04    7.47383e+03   -2.27455e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56915e+04    7.32516e+05    1.13357e+06   -7.82070e+04   -9.42483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33123e+04   -7.31351e+06    1.50618e+06   -5.80733e+06    5.12425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10626e+02   -2.24723e+02   -2.39420e+01    6.06104e-06


DD  step 32104999  vol min/aver 0.727  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       32105000    64210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38143e+04    1.23599e+05    8.21166e+04    7.54947e+03   -2.28466e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52903e+04    7.34288e+05    1.13816e+06   -7.82668e+04   -9.43829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30923e+04   -7.32149e+06    1.50449e+06   -5.81700e+06    5.12593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10276e+02   -2.25067e+02    2.60080e+01    6.10320e-06


DD  step 32109999  vol min/aver 0.723  load imb.: force  3.0%  pme mesh/force 0.552
           Step           Time
       32110000    64220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33604e+04    1.22867e+05    8.29094e+04    7.54623e+03   -2.30914e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53904e+04    7.33612e+05    1.13556e+06   -7.81396e+04   -9.42957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28854e+04   -7.31667e+06    1.50331e+06   -5.81337e+06    5.12766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10034e+02   -2.24337e+02   -5.36470e+01    6.09850e-06


DD  step 32114999  vol min/aver 0.741  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       32115000    64230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37726e+04    1.23991e+05    8.22600e+04    7.49696e+03   -2.29615e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53002e+04    7.33693e+05    1.13681e+06   -7.83221e+04   -9.43537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30899e+04   -7.32024e+06    1.50296e+06   -5.81727e+06    5.12946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09962e+02   -2.25385e+02    3.00902e+00    6.04485e-06


DD  step 32119999  vol min/aver 0.738  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       32120000    64240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35511e+04    1.22197e+05    8.27345e+04    7.54527e+03   -2.28991e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56813e+04    7.34448e+05    1.13843e+06   -7.81752e+04   -9.43457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35534e+04   -7.31750e+06    1.50340e+06   -5.81410e+06    5.13099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10053e+02   -2.24541e+02    3.90157e+01    6.09647e-06


DD  step 32124999  vol min/aver 0.727  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       32125000    64250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33673e+04    1.23336e+05    8.25005e+04    7.25232e+03   -2.25800e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54472e+04    7.33755e+05    1.14200e+06   -7.82140e+04   -9.43751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30381e+04   -7.31761e+06    1.50229e+06   -5.81532e+06    5.13283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09823e+02   -2.24764e+02    5.55942e+01    6.06857e-06


DD  step 32129999  vol min/aver 0.731  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       32130000    64260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37316e+04    1.23965e+05    8.25349e+04    7.41448e+03   -2.33263e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51664e+04    7.32985e+05    1.13590e+06   -7.82043e+04   -9.43089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27046e+04   -7.31802e+06    1.50286e+06   -5.81516e+06    5.13446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09942e+02   -2.24708e+02   -2.89729e+01    6.10781e-06


DD  step 32134999  vol min/aver 0.734  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       32135000    64270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33362e+04    1.23182e+05    8.25208e+04    7.60653e+03   -2.27377e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55839e+04    7.33229e+05    1.13557e+06   -7.81590e+04   -9.43024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34592e+04   -7.31666e+06    1.50145e+06   -5.81521e+06    5.13624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09650e+02   -2.24448e+02   -2.63551e+01    6.08088e-06


DD  step 32139999  vol min/aver 0.719  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       32140000    64280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31051e+04    1.22668e+05    8.22993e+04    7.47435e+03   -2.28233e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57937e+04    7.33639e+05    1.13844e+06   -7.82680e+04   -9.43811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30197e+04   -7.32276e+06    1.50542e+06   -5.81734e+06    5.13779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10469e+02   -2.25074e+02    2.34091e+01    6.08210e-06


DD  step 32144999  vol min/aver 0.731  load imb.: force  2.9%  pme mesh/force 0.550
           Step           Time
       32145000    64290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33382e+04    1.23504e+05    8.24125e+04    7.53836e+03   -2.28874e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56960e+04    7.33122e+05    1.13394e+06   -7.80929e+04   -9.42588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30133e+04   -7.31430e+06    1.50537e+06   -5.80893e+06    5.13952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10458e+02   -2.24069e+02   -2.88423e+01    6.07518e-06


DD  step 32149999  vol min/aver 0.742  load imb.: force  3.2%  pme mesh/force 0.561
           Step           Time
       32150000    64300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30443e+04    1.22954e+05    8.27175e+04    7.59403e+03   -2.30118e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55231e+04    7.32941e+05    1.13013e+06   -7.82726e+04   -9.42089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31225e+04   -7.31415e+06    1.50610e+06   -5.80804e+06    5.14119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10610e+02   -2.25100e+02   -3.61123e+01    6.10015e-06


DD  step 32154999  vol min/aver 0.744  load imb.: force  2.5%  pme mesh/force 0.547
           Step           Time
       32155000    64310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33574e+04    1.23393e+05    8.27225e+04    7.49678e+03   -2.30651e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55899e+04    7.33718e+05    1.14079e+06   -7.82050e+04   -9.43391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30729e+04   -7.31504e+06    1.50707e+06   -5.80797e+06    5.14294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10809e+02   -2.24712e+02    4.60640e+01    6.07855e-06


DD  step 32159999  vol min/aver 0.734  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       32160000    64320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32217e+04    1.23065e+05    8.26597e+04    7.46799e+03   -2.27950e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58180e+04    7.33094e+05    1.13727e+06   -7.82415e+04   -9.43128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28620e+04   -7.31686e+06    1.50126e+06   -5.81560e+06    5.14465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09611e+02   -2.24922e+02    5.24268e+01    6.04571e-06


DD  step 32164999  vol min/aver 0.731  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       32165000    64330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30132e+04    1.22384e+05    8.23855e+04    7.45402e+03   -2.29343e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55988e+04    7.34184e+05    1.13757e+06   -7.81837e+04   -9.43865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27396e+04   -7.32444e+06    1.50128e+06   -5.82316e+06    5.14624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09615e+02   -2.24590e+02   -1.84359e+01    6.14916e-06


DD  step 32169999  vol min/aver 0.734  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       32170000    64340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39555e+04    1.23676e+05    8.20431e+04    7.46465e+03   -2.29606e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52871e+04    7.33057e+05    1.13306e+06   -7.82102e+04   -9.42749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30055e+04   -7.31711e+06    1.50354e+06   -5.81357e+06    5.14806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10081e+02   -2.24742e+02   -1.29921e+01    6.10645e-06


DD  step 32174999  vol min/aver 0.726  load imb.: force  3.5%  pme mesh/force 0.558
           Step           Time
       32175000    64350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33939e+04    1.23533e+05    8.22807e+04    7.35532e+03   -2.29049e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57154e+04    7.32335e+05    1.13736e+06   -7.82114e+04   -9.43535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33936e+04   -7.32110e+06    1.50585e+06   -5.81525e+06    5.14980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10558e+02   -2.24748e+02   -1.76502e+01    6.08151e-06


DD  step 32179999  vol min/aver 0.734  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       32180000    64360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33826e+04    1.22677e+05    8.25791e+04    7.55810e+03   -2.29173e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54564e+04    7.32637e+05    1.13538e+06   -7.81270e+04   -9.43182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29094e+04   -7.32028e+06    1.50119e+06   -5.81909e+06    5.15137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09598e+02   -2.24264e+02   -5.51330e+01    6.11535e-06


DD  step 32184999  vol min/aver 0.746  load imb.: force  3.3%  pme mesh/force 0.551
           Step           Time
       32185000    64370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35409e+04    1.23558e+05    8.18217e+04    7.36769e+03   -2.29022e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55436e+04    7.32071e+05    1.13544e+06   -7.81635e+04   -9.42934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.36199e+04   -7.31744e+06    1.50493e+06   -5.81252e+06    5.15305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10367e+02   -2.24474e+02   -1.30262e+01    6.13030e-06


DD  step 32189999  vol min/aver 0.752  load imb.: force  2.7%  pme mesh/force 0.548
           Step           Time
       32190000    64380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35029e+04    1.22902e+05    8.18982e+04    7.39335e+03   -2.28723e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57248e+04    7.34565e+05    1.13693e+06   -7.83305e+04   -9.43480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26387e+04   -7.32044e+06    1.50312e+06   -5.81733e+06    5.15484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09994e+02   -2.25433e+02    1.53267e+01    6.10481e-06

Writing checkpoint, step 32190850 at Mon Jan 16 07:47:32 2023



DD  step 32194999  vol min/aver 0.731  load imb.: force  2.9%  pme mesh/force 0.547
           Step           Time
       32195000    64390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31572e+04    1.23457e+05    8.20527e+04    7.50053e+03   -2.29242e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57164e+04    7.33451e+05    1.13944e+06   -7.82118e+04   -9.43741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30782e+04   -7.32069e+06    1.50420e+06   -5.81650e+06    5.15659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10217e+02   -2.24751e+02   -6.05168e+00    6.15784e-06


DD  step 32199999  vol min/aver 0.752  load imb.: force  3.0%  pme mesh/force 0.572
           Step           Time
       32200000    64400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34573e+04    1.23334e+05    8.21077e+04    7.60394e+03   -2.28710e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55160e+04    7.34006e+05    1.13328e+06   -7.81535e+04   -9.42372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31217e+04   -7.31232e+06    1.50258e+06   -5.80974e+06    5.15826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09884e+02   -2.24416e+02   -6.76082e+00    6.10556e-06


DD  step 32204999  vol min/aver 0.743  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       32205000    64410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33811e+04    1.23207e+05    8.22362e+04    7.41149e+03   -2.28662e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56510e+04    7.34479e+05    1.13395e+06   -7.82347e+04   -9.43074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30894e+04   -7.31843e+06    1.49900e+06   -5.81943e+06    5.15993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09145e+02   -2.24883e+02   -4.13031e+00    6.14112e-06


DD  step 32209999  vol min/aver 0.742  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       32210000    64420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31528e+04    1.23235e+05    8.22021e+04    7.43949e+03   -2.30580e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53542e+04    7.32625e+05    1.13050e+06   -7.81712e+04   -9.42364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30378e+04   -7.31732e+06    1.50284e+06   -5.81448e+06    5.16160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09938e+02   -2.24518e+02   -4.08488e+01    6.12412e-06


DD  step 32214999  vol min/aver 0.741  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       32215000    64430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29738e+04    1.23722e+05    8.20856e+04    7.23210e+03   -2.30618e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54819e+04    7.33500e+05    1.13721e+06   -7.82071e+04   -9.43265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27210e+04   -7.31900e+06    1.50134e+06   -5.81765e+06    5.16332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09628e+02   -2.24724e+02    1.69970e+01    6.08117e-06


DD  step 32219999  vol min/aver 0.715  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       32220000    64440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29350e+04    1.22550e+05    8.26795e+04    7.10690e+03   -2.31692e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59003e+04    7.33967e+05    1.14017e+06   -7.82538e+04   -9.43593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26311e+04   -7.31941e+06    1.50144e+06   -5.81798e+06    5.16500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09647e+02   -2.24992e+02    6.38419e+01    6.10635e-06


DD  step 32224999  vol min/aver 0.732  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       32225000    64450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32821e+04    1.23349e+05    8.27288e+04    7.33733e+03   -2.31549e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53337e+04    7.33675e+05    1.13136e+06   -7.81468e+04   -9.42614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30673e+04   -7.31730e+06    1.50484e+06   -5.81246e+06    5.16673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10350e+02   -2.24378e+02   -7.24286e+01    6.12309e-06


DD  step 32229999  vol min/aver 0.733  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       32230000    64460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33636e+04    1.22883e+05    8.24441e+04    7.44566e+03   -2.28481e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56920e+04    7.34539e+05    1.13414e+06   -7.81608e+04   -9.42576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30094e+04   -7.31325e+06    1.50227e+06   -5.81098e+06    5.16836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09820e+02   -2.24458e+02    6.28026e+00    6.11731e-06


DD  step 32234999  vol min/aver 0.741  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       32235000    64470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37054e+04    1.24211e+05    8.24326e+04    7.18550e+03   -2.29705e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54808e+04    7.32125e+05    1.13436e+06   -7.81205e+04   -9.42287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32177e+04   -7.31125e+06    1.50362e+06   -5.80763e+06    5.17012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10098e+02   -2.24227e+02    7.07227e+00    6.08981e-06


DD  step 32239999  vol min/aver 0.730  load imb.: force  3.0%  pme mesh/force 0.571
           Step           Time
       32240000    64480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28762e+04    1.21977e+05    8.25232e+04    7.12975e+03   -2.28840e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60418e+04    7.35073e+05    1.13814e+06   -7.82777e+04   -9.44224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28109e+04   -7.32682e+06    1.50507e+06   -5.82176e+06    5.17169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10396e+02   -2.25129e+02    7.21081e+01    6.04383e-06


DD  step 32244999  vol min/aver 0.727  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       32245000    64490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37042e+04    1.22779e+05    8.21826e+04    7.41332e+03   -2.29077e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51579e+04    7.33822e+05    1.14010e+06   -7.82188e+04   -9.43636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30012e+04   -7.31933e+06    1.50455e+06   -5.81478e+06    5.17340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10290e+02   -2.24791e+02    2.19398e+01    6.11422e-06


DD  step 32249999  vol min/aver 0.736  load imb.: force  4.0%  pme mesh/force 0.558
           Step           Time
       32250000    64500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32463e+04    1.22746e+05    8.24950e+04    7.49374e+03   -2.26455e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55449e+04    7.34052e+05    1.14183e+06   -7.82537e+04   -9.43611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30900e+04   -7.31650e+06    1.49998e+06   -5.81653e+06    5.17528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09347e+02   -2.24991e+02    6.75742e+01    6.08305e-06


DD  step 32254999  vol min/aver 0.736  load imb.: force  2.8%  pme mesh/force 0.548
           Step           Time
       32255000    64510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34055e+04    1.22797e+05    8.24944e+04    7.33541e+03   -2.28792e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52655e+04    7.34658e+05    1.13858e+06   -7.81927e+04   -9.43500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29072e+04   -7.31864e+06    1.50261e+06   -5.81602e+06    5.17684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09890e+02   -2.24641e+02    2.01147e+01    6.13155e-06


DD  step 32259999  vol min/aver 0.730  load imb.: force  3.5%  pme mesh/force 0.550
           Step           Time
       32260000    64520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34106e+04    1.24160e+05    8.25664e+04    7.34043e+03   -2.29699e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55481e+04    7.34065e+05    1.14131e+06   -7.82136e+04   -9.43685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33922e+04   -7.31624e+06    1.50909e+06   -5.80715e+06    5.17868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11225e+02   -2.24761e+02    3.99769e+01    6.19567e-06


DD  step 32264999  vol min/aver 0.732  load imb.: force  2.4%  pme mesh/force 0.551
           Step           Time
       32265000    64530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38587e+04    1.22528e+05    8.22341e+04    7.37992e+03   -2.29397e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56685e+04    7.34937e+05    1.13357e+06   -7.81924e+04   -9.43096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30509e+04   -7.31886e+06    1.50591e+06   -5.81296e+06    5.18024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10569e+02   -2.24640e+02   -3.71448e+01    6.18569e-06


DD  step 32269999  vol min/aver 0.736  load imb.: force  2.8%  pme mesh/force 0.551
           Step           Time
       32270000    64540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30107e+04    1.23667e+05    8.18604e+04    7.39301e+03   -2.31360e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57214e+04    7.35897e+05    1.13932e+06   -7.82019e+04   -9.43483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26683e+04   -7.31663e+06    1.50260e+06   -5.81402e+06    5.18203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09888e+02   -2.24694e+02    5.30572e+01    6.15944e-06


DD  step 32274999  vol min/aver 0.745  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       32275000    64550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31393e+04    1.23964e+05    8.23185e+04    7.47110e+03   -2.28212e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55440e+04    7.34433e+05    1.12799e+06   -7.82073e+04   -9.42252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26678e+04   -7.31602e+06    1.50447e+06   -5.81154e+06    5.18367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10273e+02   -2.24725e+02   -4.99227e+01    6.16449e-06


DD  step 32279999  vol min/aver 0.732  load imb.: force  3.1%  pme mesh/force 0.581
           Step           Time
       32280000    64560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.21316e+04    1.23417e+05    8.21451e+04    7.34223e+03   -2.30396e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52720e+04    7.34158e+05    1.13375e+06   -7.81231e+04   -9.42947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30034e+04   -7.31941e+06    1.50078e+06   -5.81863e+06    5.18538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09513e+02   -2.24242e+02   -3.65443e+01    6.16266e-06


DD  step 32284999  vol min/aver 0.719  load imb.: force  2.3%  pme mesh/force 0.550
           Step           Time
       32285000    64570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37515e+04    1.22720e+05    8.19705e+04    7.26453e+03   -2.30438e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55573e+04    7.34341e+05    1.13394e+06   -7.82616e+04   -9.42990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29578e+04   -7.31870e+06    1.49488e+06   -5.82382e+06    5.18717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08296e+02   -2.25037e+02   -1.46441e+01    6.13892e-06


DD  step 32289999  vol min/aver 0.711  load imb.: force  5.8%  pme mesh/force 0.582
           Step           Time
       32290000    64580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36044e+04    1.23349e+05    8.21807e+04    7.36228e+03   -2.28664e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54306e+04    7.33363e+05    1.13518e+06   -7.81936e+04   -9.42599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31538e+04   -7.31342e+06    1.50203e+06   -5.81140e+06    5.18885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09769e+02   -2.24647e+02    7.79730e+00    6.17705e-06


DD  step 32294999  vol min/aver 0.723  load imb.: force  3.6%  pme mesh/force 0.563
           Step           Time
       32295000    64590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31438e+04    1.23722e+05    8.23308e+04    7.27903e+03   -2.30957e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55519e+04    7.33853e+05    1.13520e+06   -7.81542e+04   -9.43059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29306e+04   -7.31783e+06    1.50377e+06   -5.81406e+06    5.19046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10129e+02   -2.24420e+02   -1.60718e+01    6.05290e-06


DD  step 32299999  vol min/aver 0.743  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       32300000    64600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32804e+04    1.23715e+05    8.18036e+04    7.25934e+03   -2.31003e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54410e+04    7.34404e+05    1.14015e+06   -7.81897e+04   -9.43748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30677e+04   -7.31965e+06    1.50375e+06   -5.81589e+06    5.19216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10126e+02   -2.24624e+02    2.20811e+01    6.08720e-06


DD  step 32304999  vol min/aver 0.745  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       32305000    64610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35367e+04    1.22924e+05    8.19664e+04    7.55403e+03   -2.27743e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55733e+04    7.34767e+05    1.13276e+06   -7.82038e+04   -9.42688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32191e+04   -7.31556e+06    1.50434e+06   -5.81122e+06    5.19383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10246e+02   -2.24705e+02   -3.64528e+00    6.12990e-06


DD  step 32309999  vol min/aver 0.755  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       32310000    64620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35508e+04    1.23503e+05    8.23964e+04    7.48242e+03   -2.28028e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55153e+04    7.34379e+05    1.14142e+06   -7.82817e+04   -9.43846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31661e+04   -7.31813e+06    1.50186e+06   -5.81626e+06    5.19563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09736e+02   -2.25152e+02    1.00448e+02    6.05669e-06


DD  step 32314999  vol min/aver 0.735  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       32315000    64630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33493e+04    1.22116e+05    8.21783e+04    7.23817e+03   -2.25895e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59047e+04    7.34409e+05    1.13700e+06   -7.82098e+04   -9.42877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30153e+04   -7.31436e+06    1.50215e+06   -5.81221e+06    5.19724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09795e+02   -2.24740e+02    5.72229e+01    6.13084e-06


DD  step 32319999  vol min/aver 0.725  load imb.: force  3.0%  pme mesh/force 0.548
           Step           Time
       32320000    64640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40390e+04    1.23083e+05    8.18019e+04    7.37932e+03   -2.28903e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56760e+04    7.34396e+05    1.13697e+06   -7.81078e+04   -9.42879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27897e+04   -7.31366e+06    1.50238e+06   -5.81128e+06    5.19892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09842e+02   -2.24154e+02   -3.12488e+01    6.11129e-06


DD  step 32324999  vol min/aver 0.727  load imb.: force  3.3%  pme mesh/force 0.555
           Step           Time
       32325000    64650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33515e+04    1.23434e+05    8.21713e+04    7.38552e+03   -2.26934e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56585e+04    7.33792e+05    1.13804e+06   -7.81056e+04   -9.43216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28508e+04   -7.31627e+06    1.50204e+06   -5.81424e+06    5.20062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09771e+02   -2.24142e+02    1.49222e+00    6.11959e-06

Writing checkpoint, step 32326550 at Mon Jan 16 08:02:32 2023



DD  step 32329999  vol min/aver 0.737  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       32330000    64660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30834e+04    1.23296e+05    8.23126e+04    7.59745e+03   -2.30254e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57941e+04    7.34855e+05    1.14000e+06   -7.82622e+04   -9.43583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27594e+04   -7.31741e+06    1.50307e+06   -5.81434e+06    5.20238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09984e+02   -2.25040e+02    1.02508e+02    6.13641e-06


DD  step 32334999  vol min/aver 0.730  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       32335000    64670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31549e+04    1.24010e+05    8.21969e+04    7.37587e+03   -2.31956e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54531e+04    7.34912e+05    1.13753e+06   -7.82062e+04   -9.43355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29181e+04   -7.31740e+06    1.49896e+06   -5.81844e+06    5.20410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09137e+02   -2.24719e+02    3.24441e+01    6.06251e-06


DD  step 32339999  vol min/aver 0.731  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       32340000    64680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31574e+04    1.22650e+05    8.24696e+04    7.60879e+03   -2.27705e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57939e+04    7.34274e+05    1.13730e+06   -7.81955e+04   -9.43085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29799e+04   -7.31558e+06    1.50583e+06   -5.80975e+06    5.20565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10553e+02   -2.24658e+02    4.52873e+01    6.12961e-06


DD  step 32344999  vol min/aver 0.753  load imb.: force  3.2%  pme mesh/force 0.542
           Step           Time
       32345000    64690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37563e+04    1.23646e+05    8.23476e+04    7.46014e+03   -2.28531e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58256e+04    7.33826e+05    1.13286e+06   -7.81555e+04   -9.42614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27898e+04   -7.31463e+06    1.50287e+06   -5.81176e+06    5.20738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09943e+02   -2.24428e+02   -3.26167e+01    6.16920e-06


DD  step 32349999  vol min/aver 0.744  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       32350000    64700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33325e+04    1.22398e+05    8.25335e+04    7.37451e+03   -2.30881e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54893e+04    7.34867e+05    1.13937e+06   -7.81917e+04   -9.43405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29100e+04   -7.31705e+06    1.50692e+06   -5.81013e+06    5.20893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10779e+02   -2.24636e+02    3.37626e+01    6.17827e-06


DD  step 32354999  vol min/aver 0.737  load imb.: force  3.5%  pme mesh/force 0.563
           Step           Time
       32355000    64710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36718e+04    1.23380e+05    8.24059e+04    7.40585e+03   -2.33222e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55555e+04    7.33784e+05    1.13660e+06   -7.82407e+04   -9.43162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35153e+04   -7.31687e+06    1.50123e+06   -5.81564e+06    5.21076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09604e+02   -2.24917e+02    4.07287e+01    6.09352e-06


DD  step 32359999  vol min/aver 0.724  load imb.: force  3.5%  pme mesh/force 0.578
           Step           Time
       32360000    64720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35102e+04    1.23166e+05    8.25314e+04    7.36337e+03   -2.34020e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55164e+04    7.34471e+05    1.13670e+06   -7.81791e+04   -9.43312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29098e+04   -7.31853e+06    1.50191e+06   -5.81662e+06    5.21244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09746e+02   -2.24563e+02    1.64098e+01    6.10114e-06


DD  step 32364999  vol min/aver 0.739  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       32365000    64730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32520e+04    1.22030e+05    8.22723e+04    7.17702e+03   -2.29194e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56642e+04    7.34810e+05    1.13313e+06   -7.82318e+04   -9.42915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30800e+04   -7.31888e+06    1.50178e+06   -5.81710e+06    5.21405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09718e+02   -2.24866e+02   -2.03024e+01    6.08864e-06


DD  step 32369999  vol min/aver 0.754  load imb.: force  2.8%  pme mesh/force 0.550
           Step           Time
       32370000    64740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28138e+04    1.23573e+05    8.24566e+04    7.27407e+03   -2.30831e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55884e+04    7.35180e+05    1.13803e+06   -7.82183e+04   -9.43224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30229e+04   -7.31560e+06    1.50575e+06   -5.80985e+06    5.21580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10536e+02   -2.24788e+02    5.41615e+01    6.14017e-06


DD  step 32374999  vol min/aver 0.733  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       32375000    64750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28119e+04    1.23249e+05    8.23235e+04    7.45897e+03   -2.29013e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57185e+04    7.35159e+05    1.13481e+06   -7.81684e+04   -9.42893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29620e+04   -7.31551e+06    1.50025e+06   -5.81526e+06    5.21749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09403e+02   -2.24502e+02    2.00467e+01    6.16140e-06


DD  step 32379999  vol min/aver 0.735  load imb.: force  2.3%  pme mesh/force 0.551
           Step           Time
       32380000    64760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33052e+04    1.22314e+05    8.22084e+04    7.18661e+03   -2.28121e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53677e+04    7.34602e+05    1.12891e+06   -7.81574e+04   -9.42079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33476e+04   -7.31452e+06    1.49964e+06   -5.81488e+06    5.21914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09276e+02   -2.24439e+02   -7.86727e+01    6.05719e-06


DD  step 32384999  vol min/aver 0.749  load imb.: force  4.1%  pme mesh/force 0.568
           Step           Time
       32385000    64770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39625e+04    1.23766e+05    8.20249e+04    7.36382e+03   -2.29383e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53642e+04    7.33912e+05    1.13395e+06   -7.81821e+04   -9.42464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31179e+04   -7.31230e+06    1.50536e+06   -5.80694e+06    5.22080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10457e+02   -2.24580e+02    3.31912e+00    6.08316e-06


DD  step 32389999  vol min/aver 0.738  load imb.: force  3.7%  pme mesh/force 0.567
           Step           Time
       32390000    64780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35386e+04    1.23392e+05    8.19363e+04    7.45425e+03   -2.30192e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55002e+04    7.33394e+05    1.13659e+06   -7.81603e+04   -9.43252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34252e+04   -7.31848e+06    1.50209e+06   -5.81639e+06    5.22257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09782e+02   -2.24456e+02    1.68906e+01    6.07724e-06


DD  step 32394999  vol min/aver 0.722  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       32395000    64790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36100e+04    1.23150e+05    8.23041e+04    7.33766e+03   -2.30305e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57029e+04    7.36083e+05    1.13028e+06   -7.81222e+04   -9.42173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32117e+04   -7.31120e+06    1.50481e+06   -5.80639e+06    5.22426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.24237e+02   -2.37629e+01    6.08301e-06


DD  step 32399999  vol min/aver 0.733  load imb.: force  4.6%  pme mesh/force 0.576
           Step           Time
       32400000    64800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38639e+04    1.23977e+05    8.24658e+04    7.48626e+03   -2.33071e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53415e+04    7.34992e+05    1.13798e+06   -7.81799e+04   -9.43161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30028e+04   -7.31399e+06    1.50539e+06   -5.80859e+06    5.22599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10464e+02   -2.24568e+02   -1.24165e+01    6.15276e-06


DD  step 32404999  vol min/aver 0.733  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       32405000    64810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33366e+04    1.23952e+05    8.24133e+04    7.59701e+03   -2.29309e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55210e+04    7.34156e+05    1.13119e+06   -7.82401e+04   -9.42639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28863e+04   -7.31651e+06    1.50679e+06   -5.80972e+06    5.22763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10751e+02   -2.24914e+02   -5.04506e+01    6.03630e-06


DD  step 32409999  vol min/aver 0.747  load imb.: force  2.5%  pme mesh/force 0.543
           Step           Time
       32410000    64820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38311e+04    1.23657e+05    8.19710e+04    7.46829e+03   -2.28810e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51011e+04    7.33512e+05    1.13908e+06   -7.82127e+04   -9.43751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28098e+04   -7.32118e+06    1.50174e+06   -5.81944e+06    5.22938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09710e+02   -2.24756e+02    3.29278e+01    6.10218e-06


DD  step 32414999  vol min/aver 0.737  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       32415000    64830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41000e+04    1.23079e+05    8.20530e+04    7.42367e+03   -2.29444e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53343e+04    7.33764e+05    1.13671e+06   -7.80978e+04   -9.43152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31771e+04   -7.31692e+06    1.50382e+06   -5.81310e+06    5.23097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10139e+02   -2.24097e+02   -4.21835e+01    6.15824e-06


DD  step 32419999  vol min/aver 0.753  load imb.: force  2.1%  pme mesh/force 0.567
           Step           Time
       32420000    64840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35364e+04    1.23386e+05    8.23112e+04    7.43763e+03   -2.28979e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54119e+04    7.34470e+05    1.13420e+06   -7.81886e+04   -9.42667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28168e+04   -7.31419e+06    1.50639e+06   -5.80780e+06    5.23260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10669e+02   -2.24618e+02   -3.22922e+01    6.07612e-06


DD  step 32424999  vol min/aver 0.730  load imb.: force  4.0%  pme mesh/force 0.567
           Step           Time
       32425000    64850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37230e+04    1.22566e+05    8.20411e+04    7.37913e+03   -2.31403e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56512e+04    7.33936e+05    1.13939e+06   -7.82570e+04   -9.43544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29355e+04   -7.31921e+06    1.50070e+06   -5.81852e+06    5.23431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09495e+02   -2.25010e+02    6.54196e+01    6.15174e-06


DD  step 32429999  vol min/aver 0.735  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       32430000    64860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31878e+04    1.23291e+05    8.20515e+04    7.55582e+03   -2.29852e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51819e+04    7.34285e+05    1.13242e+06   -7.81596e+04   -9.42418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30102e+04   -7.31434e+06    1.50465e+06   -5.80969e+06    5.23595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10310e+02   -2.24451e+02   -3.86630e+01    6.24212e-06


DD  step 32434999  vol min/aver 0.738  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       32435000    64870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37819e+04    1.22844e+05    8.23176e+04    7.25867e+03   -2.30853e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54922e+04    7.33430e+05    1.13733e+06   -7.80561e+04   -9.42672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34378e+04   -7.31197e+06    1.50279e+06   -5.80917e+06    5.23771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09927e+02   -2.23858e+02   -1.29980e+00    6.15068e-06


DD  step 32439999  vol min/aver 0.744  load imb.: force  2.9%  pme mesh/force 0.550
           Step           Time
       32440000    64880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32080e+04    1.22599e+05    8.22623e+04    7.29186e+03   -2.33809e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56719e+04    7.34536e+05    1.13498e+06   -7.81909e+04   -9.42512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32179e+04   -7.31292e+06    1.49733e+06   -5.81559e+06    5.23944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08801e+02   -2.24631e+02    2.13924e+01    6.16202e-06


DD  step 32444999  vol min/aver 0.738  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       32445000    64890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28109e+04    1.23383e+05    8.25813e+04    7.43372e+03   -2.31359e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56238e+04    7.32876e+05    1.14020e+06   -7.82102e+04   -9.43225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28292e+04   -7.31586e+06    1.50211e+06   -5.81376e+06    5.24114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09786e+02   -2.24742e+02    6.82359e+01    6.14502e-06


DD  step 32449999  vol min/aver 0.749  load imb.: force  2.2%  pme mesh/force 0.550
           Step           Time
       32450000    64900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34196e+04    1.23434e+05    8.25949e+04    7.44419e+03   -2.31377e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56192e+04    7.33452e+05    1.13429e+06   -7.81241e+04   -9.42515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30747e+04   -7.31308e+06    1.50246e+06   -5.81062e+06    5.24284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09858e+02   -2.24248e+02    2.94713e+00    6.18368e-06


DD  step 32454999  vol min/aver 0.745  load imb.: force  3.1%  pme mesh/force 0.555
           Step           Time
       32455000    64910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31179e+04    1.23476e+05    8.24291e+04    7.62272e+03   -2.28424e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55497e+04    7.32573e+05    1.12933e+06   -7.80828e+04   -9.41895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34317e+04   -7.31235e+06    1.50087e+06   -5.81149e+06    5.24454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09530e+02   -2.24011e+02   -6.05335e+01    6.06433e-06


DD  step 32459999  vol min/aver 0.758  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       32460000    64920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38519e+04    1.22783e+05    8.24668e+04    7.49106e+03   -2.29886e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53959e+04    7.34064e+05    1.13174e+06   -7.81791e+04   -9.42472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30757e+04   -7.31502e+06    1.50632e+06   -5.80870e+06    5.24623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10655e+02   -2.24563e+02   -6.13769e+01    6.14758e-06

Writing checkpoint, step 32462200 at Mon Jan 16 08:17:32 2023



DD  step 32464999  vol min/aver 0.758  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       32465000    64930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29720e+04    1.23128e+05    8.25374e+04    7.43328e+03   -2.32378e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60080e+04    7.34201e+05    1.13962e+06   -7.82621e+04   -9.43504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34072e+04   -7.31724e+06    1.50536e+06   -5.81187e+06    5.24801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10457e+02   -2.25040e+02    8.33793e+01    6.12369e-06


DD  step 32469999  vol min/aver 0.756  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       32470000    64940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33963e+04    1.22125e+05    8.24788e+04    7.35682e+03   -2.30222e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54665e+04    7.34287e+05    1.13587e+06   -7.81104e+04   -9.42963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32038e+04   -7.31658e+06    1.50335e+06   -5.81323e+06    5.24966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10042e+02   -2.24169e+02   -2.50214e-01    6.02975e-06


DD  step 32474999  vol min/aver 0.733  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       32475000    64950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30845e+04    1.23106e+05    8.24739e+04    7.43470e+03   -2.30985e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54321e+04    7.34475e+05    1.14181e+06   -7.82202e+04   -9.43984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29604e+04   -7.32038e+06    1.49898e+06   -5.82140e+06    5.25138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09141e+02   -2.24799e+02    4.82781e+01    6.12744e-06


DD  step 32479999  vol min/aver 0.736  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       32480000    64960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36321e+04    1.23204e+05    8.25959e+04    7.44046e+03   -2.28401e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56327e+04    7.33542e+05    1.13675e+06   -7.81456e+04   -9.43073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33976e+04   -7.31552e+06    1.50491e+06   -5.81062e+06    5.25307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10364e+02   -2.24371e+02    8.11623e+00    6.18197e-06


DD  step 32484999  vol min/aver 0.736  load imb.: force  2.3%  pme mesh/force 0.551
           Step           Time
       32485000    64970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32598e+04    1.22645e+05    8.22904e+04    7.35595e+03   -2.27000e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56037e+04    7.33785e+05    1.13861e+06   -7.81892e+04   -9.43278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28993e+04   -7.31723e+06    1.49852e+06   -5.81871e+06    5.25479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09046e+02   -2.24621e+02    3.08111e+01    6.06300e-06


DD  step 32489999  vol min/aver 0.754  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       32490000    64980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42174e+04    1.23515e+05    8.19567e+04    7.51794e+03   -2.27019e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56772e+04    7.32829e+05    1.13779e+06   -7.81164e+04   -9.43064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32490e+04   -7.31471e+06    1.50584e+06   -5.80886e+06    5.25657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10556e+02   -2.24204e+02   -3.93583e+01    6.09076e-06


DD  step 32494999  vol min/aver 0.732  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       32495000    64990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32266e+04    1.22644e+05    8.21692e+04    7.28025e+03   -2.32023e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55527e+04    7.33377e+05    1.13782e+06   -7.81931e+04   -9.43424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31858e+04   -7.32037e+06    1.49797e+06   -5.82240e+06    5.25825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08933e+02   -2.24644e+02   -1.64223e+01    6.09512e-06


DD  step 32499999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       32500000    65000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33479e+04    1.23112e+05    8.22315e+04    7.51046e+03   -2.29746e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56595e+04    7.33144e+05    1.13558e+06   -7.81689e+04   -9.42792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30431e+04   -7.31543e+06    1.50092e+06   -5.81451e+06    5.25997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09541e+02   -2.24505e+02    2.05222e+01    6.10328e-06


DD  step 32504999  vol min/aver 0.753  load imb.: force  3.2%  pme mesh/force 0.555
           Step           Time
       32505000    65010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28745e+04    1.23110e+05    8.23322e+04    7.40048e+03   -2.28596e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55344e+04    7.34557e+05    1.13241e+06   -7.80927e+04   -9.42424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30366e+04   -7.31394e+06    1.50512e+06   -5.80883e+06    5.26154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10406e+02   -2.24068e+02   -2.60837e+01    6.08450e-06


DD  step 32509999  vol min/aver 0.741  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       32510000    65020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33008e+04    1.23340e+05    8.23425e+04    7.33511e+03   -2.30188e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56528e+04    7.33418e+05    1.13700e+06   -7.81838e+04   -9.43698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30756e+04   -7.32272e+06    1.50552e+06   -5.81720e+06    5.26336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10491e+02   -2.24590e+02   -2.30252e+00    6.13479e-06


DD  step 32514999  vol min/aver 0.731  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       32515000    65030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30338e+04    1.23110e+05    8.22368e+04    7.63615e+03   -2.31752e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57040e+04    7.34514e+05    1.13919e+06   -7.81957e+04   -9.43877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27986e+04   -7.32192e+06    1.49842e+06   -5.82350e+06    5.26501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09025e+02   -2.24659e+02    2.94936e+01    6.13231e-06


DD  step 32519999  vol min/aver 0.749  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       32520000    65040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29022e+04    1.23724e+05    8.21452e+04    7.32222e+03   -2.27403e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54713e+04    7.33305e+05    1.13395e+06   -7.81643e+04   -9.43003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29901e+04   -7.31912e+06    1.50865e+06   -5.81048e+06    5.26663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11134e+02   -2.24478e+02    6.29402e+00    6.13949e-06


DD  step 32524999  vol min/aver 0.732  load imb.: force  2.2%  pme mesh/force 0.572
           Step           Time
       32525000    65050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34669e+04    1.22928e+05    8.25992e+04    7.52793e+03   -2.30299e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54427e+04    7.33868e+05    1.13703e+06   -7.80873e+04   -9.43223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34206e+04   -7.31707e+06    1.50333e+06   -5.81374e+06    5.26835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10038e+02   -2.24037e+02   -3.20293e+01    6.07650e-06


DD  step 32529999  vol min/aver 0.741  load imb.: force  3.2%  pme mesh/force 0.595
           Step           Time
       32530000    65060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34458e+04    1.24148e+05    8.16495e+04    7.30096e+03   -2.28646e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54085e+04    7.34550e+05    1.13621e+06   -7.82355e+04   -9.43211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32699e+04   -7.31723e+06    1.50332e+06   -5.81391e+06    5.27006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10035e+02   -2.24887e+02    3.78772e+01    6.08716e-06


DD  step 32534999  vol min/aver 0.721  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       32535000    65070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38240e+04    1.23028e+05    8.26301e+04    7.33296e+03   -2.29979e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55974e+04    7.33984e+05    1.13251e+06   -7.82608e+04   -9.42783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30788e+04   -7.31711e+06    1.50115e+06   -5.81596e+06    5.27176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09589e+02   -2.25032e+02    6.38974e+00    6.12584e-06


DD  step 32539999  vol min/aver 0.739  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       32540000    65080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32574e+04    1.23297e+05    8.23342e+04    7.44486e+03   -2.31810e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56085e+04    7.34385e+05    1.13717e+06   -7.81649e+04   -9.43410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29057e+04   -7.31904e+06    1.50329e+06   -5.81575e+06    5.27336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10030e+02   -2.24482e+02   -1.45798e-01    6.08801e-06


DD  step 32544999  vol min/aver 0.750  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       32545000    65090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39074e+04    1.22935e+05    8.18287e+04    7.47812e+03   -2.28325e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54461e+04    7.33334e+05    1.13720e+06   -7.81884e+04   -9.43128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33612e+04   -7.31681e+06    1.50316e+06   -5.81365e+06    5.27518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10003e+02   -2.24617e+02    1.89416e+01    6.09210e-06


DD  step 32549999  vol min/aver 0.742  load imb.: force  3.7%  pme mesh/force 0.564
           Step           Time
       32550000    65100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37384e+04    1.23281e+05    8.20712e+04    7.35471e+03   -2.29410e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52186e+04    7.33158e+05    1.13655e+06   -7.81651e+04   -9.43455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29823e+04   -7.32131e+06    1.50175e+06   -5.81956e+06    5.27678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09712e+02   -2.24483e+02   -3.73363e+01    6.09044e-06


DD  step 32554999  vol min/aver 0.764  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       32555000    65110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35049e+04    1.22350e+05    8.21228e+04    7.38437e+03   -2.30505e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54935e+04    7.33244e+05    1.14103e+06   -7.81720e+04   -9.44043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30266e+04   -7.32350e+06    1.50244e+06   -5.82106e+06    5.27836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09854e+02   -2.24522e+02   -7.71980e+00    6.12425e-06


DD  step 32559999  vol min/aver 0.749  load imb.: force  4.0%  pme mesh/force 0.581
           Step           Time
       32560000    65120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29907e+04    1.22477e+05    8.23990e+04    7.51620e+03   -2.27455e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53460e+04    7.34211e+05    1.13821e+06   -7.82381e+04   -9.43582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26705e+04   -7.32098e+06    1.50490e+06   -5.81608e+06    5.28013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10361e+02   -2.24902e+02   -2.76160e+01    6.10938e-06


DD  step 32564999  vol min/aver 0.709  load imb.: force  3.7%  pme mesh/force 0.567
           Step           Time
       32565000    65130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36915e+04    1.22756e+05    8.16731e+04    7.38449e+03   -2.30276e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53374e+04    7.33674e+05    1.13062e+06   -7.81180e+04   -9.42620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28393e+04   -7.31937e+06    1.50362e+06   -5.81575e+06    5.28175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10098e+02   -2.24213e+02   -7.38256e+01    6.06850e-06


DD  step 32569999  vol min/aver 0.714  load imb.: force  3.0%  pme mesh/force 0.548
           Step           Time
       32570000    65140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29736e+04    1.22865e+05    8.19095e+04    7.17008e+03   -2.29684e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57266e+04    7.35443e+05    1.13503e+06   -7.81558e+04   -9.43464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31831e+04   -7.32146e+06    1.50341e+06   -5.81804e+06    5.28347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10055e+02   -2.24430e+02   -2.78635e+01    6.05161e-06


DD  step 32574999  vol min/aver 0.731  load imb.: force  3.6%  pme mesh/force 0.588
           Step           Time
       32575000    65150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37846e+04    1.23080e+05    8.27002e+04    7.29648e+03   -2.29516e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54511e+04    7.32649e+05    1.13681e+06   -7.82418e+04   -9.43339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30270e+04   -7.31979e+06    1.50480e+06   -5.81498e+06    5.28515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10342e+02   -2.24923e+02    3.33530e+01    6.14384e-06


DD  step 32579999  vol min/aver 0.741  load imb.: force  2.5%  pme mesh/force 0.550
           Step           Time
       32580000    65160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34088e+04    1.21848e+05    8.26452e+04    7.46903e+03   -2.31451e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55473e+04    7.33910e+05    1.13828e+06   -7.82315e+04   -9.43415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30532e+04   -7.31936e+06    1.49967e+06   -5.81969e+06    5.28678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09283e+02   -2.24864e+02   -1.30656e+00    6.12782e-06


DD  step 32584999  vol min/aver 0.731  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       32585000    65170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.43219e+04    1.22651e+05    8.21972e+04    7.63489e+03   -2.30869e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54037e+04    7.33606e+05    1.13674e+06   -7.82329e+04   -9.42916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29937e+04   -7.31493e+06    1.50314e+06   -5.81179e+06    5.28856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09999e+02   -2.24872e+02    3.41151e+00    6.08471e-06


DD  step 32589999  vol min/aver 0.740  load imb.: force  3.4%  pme mesh/force 0.585
           Step           Time
       32590000    65180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38025e+04    1.24152e+05    8.24609e+04    7.39361e+03   -2.30397e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53868e+04    7.33727e+05    1.13283e+06   -7.81861e+04   -9.42744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28814e+04   -7.31603e+06    1.50373e+06   -5.81230e+06    5.29029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10121e+02   -2.24604e+02   -3.41282e+01    6.03511e-06


DD  step 32594999  vol min/aver 0.741  load imb.: force  3.0%  pme mesh/force 0.556
           Step           Time
       32595000    65190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32189e+04    1.23239e+05    8.20016e+04    7.56727e+03   -2.30585e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54956e+04    7.35165e+05    1.13530e+06   -7.82174e+04   -9.43366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29691e+04   -7.31998e+06    1.49889e+06   -5.82109e+06    5.29192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09123e+02   -2.24783e+02   -1.84670e+01    6.08406e-06

Writing checkpoint, step 32598150 at Mon Jan 16 08:32:32 2023



DD  step 32599999  vol min/aver 0.724  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       32600000    65200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36453e+04    1.23757e+05    8.22432e+04    7.28345e+03   -2.30584e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57414e+04    7.33578e+05    1.13478e+06   -7.81709e+04   -9.43075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31457e+04   -7.31780e+06    1.50332e+06   -5.81449e+06    5.29364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10035e+02   -2.24516e+02   -1.74995e+01    6.11504e-06


DD  step 32604999  vol min/aver 0.720  load imb.: force  3.0%  pme mesh/force 0.577
           Step           Time
       32605000    65210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40195e+04    1.22389e+05    8.20793e+04    7.36889e+03   -2.27400e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54514e+04    7.34472e+05    1.13596e+06   -7.81463e+04   -9.42778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28391e+04   -7.31409e+06    1.50616e+06   -5.80794e+06    5.29524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10621e+02   -2.24375e+02   -2.84553e+01    6.10942e-06


DD  step 32609999  vol min/aver 0.719  load imb.: force  3.0%  pme mesh/force 0.550
           Step           Time
       32610000    65220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32476e+04    1.23418e+05    8.23755e+04    7.36091e+03   -2.32029e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56976e+04    7.33733e+05    1.13778e+06   -7.81862e+04   -9.43210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31714e+04   -7.31670e+06    1.49910e+06   -5.81760e+06    5.29697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09165e+02   -2.24604e+02    1.46029e+01    6.07919e-06


DD  step 32614999  vol min/aver 0.719  load imb.: force  3.9%  pme mesh/force 0.572
           Step           Time
       32615000    65230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33343e+04    1.22630e+05    8.23777e+04    7.36664e+03   -2.31005e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54814e+04    7.35554e+05    1.13356e+06   -7.81905e+04   -9.43611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31646e+04   -7.32393e+06    1.50000e+06   -5.82393e+06    5.29862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09352e+02   -2.24629e+02   -5.44284e+01    6.11435e-06


DD  step 32619999  vol min/aver 0.755  load imb.: force  3.0%  pme mesh/force 0.555
           Step           Time
       32620000    65240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31940e+04    1.22951e+05    8.20856e+04    7.34990e+03   -2.30056e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55329e+04    7.35682e+05    1.13494e+06   -7.82086e+04   -9.43530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28828e+04   -7.32190e+06    1.50096e+06   -5.82094e+06    5.30037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09549e+02   -2.24732e+02   -4.23833e+01    6.06437e-06


DD  step 32624999  vol min/aver 0.735  load imb.: force  5.1%  pme mesh/force 0.577
           Step           Time
       32625000    65250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28509e+04    1.22619e+05    8.21443e+04    7.40523e+03   -2.28644e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56071e+04    7.35363e+05    1.14017e+06   -7.81900e+04   -9.43898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29348e+04   -7.32094e+06    1.50246e+06   -5.81849e+06    5.30204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09858e+02   -2.24626e+02    5.58921e+01    6.11757e-06


DD  step 32629999  vol min/aver 0.734  load imb.: force  5.2%  pme mesh/force 0.591
           Step           Time
       32630000    65260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32719e+04    1.24040e+05    8.19660e+04    7.27215e+03   -2.27831e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58047e+04    7.34885e+05    1.13506e+06   -7.82193e+04   -9.42448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31737e+04   -7.31001e+06    1.50430e+06   -5.80571e+06    5.30376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10238e+02   -2.24794e+02    1.82641e+01    6.11871e-06


DD  step 32634999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       32635000    65270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36447e+04    1.23120e+05    8.22565e+04    7.51174e+03   -2.28059e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55596e+04    7.33300e+05    1.13959e+06   -7.81391e+04   -9.43517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30487e+04   -7.31808e+06    1.50591e+06   -5.81218e+06    5.30530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10569e+02   -2.24334e+02   -1.27730e+01    6.05436e-06


DD  step 32639999  vol min/aver 0.738  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       32640000    65280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33500e+04    1.22520e+05    8.23108e+04    7.36269e+03   -2.26002e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56334e+04    7.34834e+05    1.12902e+06   -7.81657e+04   -9.42303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29130e+04   -7.31586e+06    1.50524e+06   -5.81062e+06    5.30690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10431e+02   -2.24487e+02   -6.91452e+01    6.12396e-06


DD  step 32644999  vol min/aver 0.739  load imb.: force  3.4%  pme mesh/force 0.574
           Step           Time
       32645000    65290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31711e+04    1.22986e+05    8.28018e+04    7.37560e+03   -2.30907e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55347e+04    7.34626e+05    1.13764e+06   -7.81446e+04   -9.43367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29152e+04   -7.31785e+06    1.50486e+06   -5.81299e+06    5.30870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10354e+02   -2.24365e+02    5.66002e+00    6.12528e-06


DD  step 32649999  vol min/aver 0.711  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       32650000    65300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27408e+04    1.23351e+05    8.22669e+04    7.37056e+03   -2.29657e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56512e+04    7.33872e+05    1.13585e+06   -7.81941e+04   -9.42800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32572e+04   -7.31480e+06    1.50074e+06   -5.81406e+06    5.31037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09503e+02   -2.24650e+02    2.88638e+01    6.13373e-06


DD  step 32654999  vol min/aver 0.744  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       32655000    65310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34614e+04    1.23410e+05    8.26442e+04    7.64564e+03   -2.28920e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56250e+04    7.33296e+05    1.13257e+06   -7.81515e+04   -9.42344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32396e+04   -7.31260e+06    1.50244e+06   -5.81016e+06    5.31208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09854e+02   -2.24405e+02   -1.85037e+01    6.15722e-06


DD  step 32659999  vol min/aver 0.738  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       32660000    65320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34431e+04    1.22897e+05    8.22721e+04    7.39409e+03   -2.28645e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54722e+04    7.33782e+05    1.13569e+06   -7.81753e+04   -9.43086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30248e+04   -7.31792e+06    1.49881e+06   -5.81911e+06    5.31381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09106e+02   -2.24541e+02   -1.04829e+01    6.12586e-06


DD  step 32664999  vol min/aver 0.753  load imb.: force  3.7%  pme mesh/force 0.578
           Step           Time
       32665000    65330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36022e+04    1.22977e+05    8.20557e+04    7.22197e+03   -2.29201e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54255e+04    7.34328e+05    1.13508e+06   -7.81474e+04   -9.42822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32847e+04   -7.31531e+06    1.50284e+06   -5.81248e+06    5.31542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09936e+02   -2.24382e+02   -3.88820e+00    6.15441e-06


DD  step 32669999  vol min/aver 0.758  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       32670000    65340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35886e+04    1.22992e+05    8.16940e+04    7.48062e+03   -2.26294e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56054e+04    7.34341e+05    1.13528e+06   -7.82258e+04   -9.42885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30556e+04   -7.31567e+06    1.50444e+06   -5.81123e+06    5.31712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10268e+02   -2.24831e+02   -1.38148e+01    6.08914e-06


DD  step 32674999  vol min/aver 0.744  load imb.: force  2.5%  pme mesh/force 0.547
           Step           Time
       32675000    65350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34070e+04    1.23539e+05    8.21777e+04    7.17111e+03   -2.31338e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55057e+04    7.34364e+05    1.13484e+06   -7.81803e+04   -9.43040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32066e+04   -7.31751e+06    1.50519e+06   -5.81232e+06    5.31880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10422e+02   -2.24570e+02    5.04024e+00    6.12846e-06


DD  step 32679999  vol min/aver 0.739  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       32680000    65360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31233e+04    1.23354e+05    8.26284e+04    7.48410e+03   -2.29542e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58612e+04    7.34248e+05    1.13598e+06   -7.81776e+04   -9.42967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31221e+04   -7.31501e+06    1.50580e+06   -5.80920e+06    5.32065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10548e+02   -2.24555e+02    3.87296e+01    6.14305e-06


DD  step 32684999  vol min/aver 0.746  load imb.: force  2.8%  pme mesh/force 0.549
           Step           Time
       32685000    65370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34439e+04    1.23301e+05    8.21576e+04    7.44474e+03   -2.27149e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55759e+04    7.34970e+05    1.13499e+06   -7.80976e+04   -9.42558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30815e+04   -7.31142e+06    1.50433e+06   -5.80710e+06    5.32227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10244e+02   -2.24096e+02    2.30567e+01    6.18725e-06


DD  step 32689999  vol min/aver 0.733  load imb.: force  3.7%  pme mesh/force 0.557
           Step           Time
       32690000    65380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28567e+04    1.23098e+05    8.23741e+04    7.50489e+03   -2.29460e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60162e+04    7.34639e+05    1.14087e+06   -7.81436e+04   -9.43559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33670e+04   -7.31595e+06    1.50494e+06   -5.81101e+06    5.32404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10370e+02   -2.24360e+02    9.34443e+01    6.12351e-06


DD  step 32694999  vol min/aver 0.751  load imb.: force  4.3%  pme mesh/force 0.591
           Step           Time
       32695000    65390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32286e+04    1.23270e+05    8.21379e+04    7.42913e+03   -2.30218e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56213e+04    7.33641e+05    1.13806e+06   -7.82878e+04   -9.43281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31681e+04   -7.31756e+06    1.50406e+06   -5.81350e+06    5.32570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10190e+02   -2.25188e+02    4.51929e+00    6.23408e-06


DD  step 32699999  vol min/aver 0.742  load imb.: force  3.0%  pme mesh/force 0.553
           Step           Time
       32700000    65400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42769e+04    1.23337e+05    8.28283e+04    7.37353e+03   -2.30575e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54701e+04    7.33995e+05    1.13673e+06   -7.82072e+04   -9.42780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28636e+04   -7.31220e+06    1.50663e+06   -5.80557e+06    5.32737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10718e+02   -2.24724e+02    3.14818e+01    6.17235e-06


DD  step 32704999  vol min/aver 0.750  load imb.: force  2.3%  pme mesh/force 0.544
           Step           Time
       32705000    65410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31185e+04    1.22038e+05    8.21817e+04    7.25260e+03   -2.29735e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56477e+04    7.34663e+05    1.13794e+06   -7.81537e+04   -9.43845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31397e+04   -7.32359e+06    1.50211e+06   -5.82148e+06    5.32894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09787e+02   -2.24417e+02   -3.33797e+00    6.11957e-06


DD  step 32709999  vol min/aver 0.743  load imb.: force  3.4%  pme mesh/force 0.554
           Step           Time
       32710000    65420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32713e+04    1.22518e+05    8.22728e+04    7.43681e+03   -2.30468e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52942e+04    7.33479e+05    1.13588e+06   -7.82051e+04   -9.42656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30240e+04   -7.31463e+06    1.50303e+06   -5.81160e+06    5.33070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09977e+02   -2.24712e+02   -1.60022e+01    6.11151e-06


DD  step 32714999  vol min/aver 0.752  load imb.: force  3.3%  pme mesh/force 0.558
           Step           Time
       32715000    65430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36126e+04    1.23814e+05    8.22638e+04    7.12989e+03   -2.28834e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55597e+04    7.33335e+05    1.13524e+06   -7.83188e+04   -9.43391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30987e+04   -7.32105e+06    1.50634e+06   -5.81471e+06    5.33246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10659e+02   -2.25365e+02    3.68585e+01    6.15190e-06


DD  step 32719999  vol min/aver 0.747  load imb.: force  3.6%  pme mesh/force 0.556
           Step           Time
       32720000    65440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32836e+04    1.23538e+05    8.23644e+04    7.50118e+03   -2.27678e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56439e+04    7.34070e+05    1.13325e+06   -7.81573e+04   -9.42281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31571e+04   -7.31092e+06    1.50216e+06   -5.80876e+06    5.33418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09796e+02   -2.24438e+02    2.82699e+01    6.11623e-06


DD  step 32724999  vol min/aver 0.734  load imb.: force  2.7%  pme mesh/force 0.546
           Step           Time
       32725000    65450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27192e+04    1.23137e+05    8.21325e+04    7.30123e+03   -2.29647e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55778e+04    7.33244e+05    1.13411e+06   -7.81735e+04   -9.42980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29862e+04   -7.31974e+06    1.50277e+06   -5.81696e+06    5.33576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09923e+02   -2.24531e+02   -1.18354e+01    6.08312e-06


DD  step 32729999  vol min/aver 0.739  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       32730000    65460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35879e+04    1.23069e+05    8.22037e+04    7.41726e+03   -2.27819e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52920e+04    7.34167e+05    1.13591e+06   -7.81348e+04   -9.42834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30647e+04   -7.31454e+06    1.50443e+06   -5.81012e+06    5.33749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10265e+02   -2.24309e+02   -1.25983e+01    6.17750e-06

Writing checkpoint, step 32734100 at Mon Jan 16 08:47:32 2023



DD  step 32734999  vol min/aver 0.737  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       32735000    65470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28872e+04    1.22967e+05    8.19389e+04    7.64365e+03   -2.26679e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54008e+04    7.33696e+05    1.13831e+06   -7.82122e+04   -9.43374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29318e+04   -7.31885e+06    1.50132e+06   -5.81753e+06    5.33919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09623e+02   -2.24753e+02    3.47785e+01    6.16395e-06


DD  step 32739999  vol min/aver 0.729  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       32740000    65480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.43186e+04    1.23894e+05    8.27010e+04    7.45500e+03   -2.29865e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56000e+04    7.33255e+05    1.13596e+06   -7.82046e+04   -9.42579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31593e+04   -7.31064e+06    1.50825e+06   -5.80239e+06    5.34096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11052e+02   -2.24709e+02    2.50042e+01    6.06200e-06


DD  step 32744999  vol min/aver 0.727  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       32745000    65490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33924e+04    1.23081e+05    8.23573e+04    7.56323e+03   -2.29967e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56183e+04    7.34719e+05    1.13263e+06   -7.82131e+04   -9.42710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30346e+04   -7.31592e+06    1.50184e+06   -5.81408e+06    5.34265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09730e+02   -2.24759e+02   -3.05887e+01    6.04407e-06


DD  step 32749999  vol min/aver 0.725  load imb.: force  2.9%  pme mesh/force 0.553
           Step           Time
       32750000    65500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36117e+04    1.22807e+05    8.22995e+04    7.43533e+03   -2.27971e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57334e+04    7.33721e+05    1.13682e+06   -7.81849e+04   -9.43094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29928e+04   -7.31650e+06    1.50338e+06   -5.81312e+06    5.34438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10049e+02   -2.24596e+02   -3.14709e+00    6.11456e-06


DD  step 32754999  vol min/aver 0.739  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       32755000    65510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37457e+04    1.24184e+05    8.21405e+04    7.28572e+03   -2.26009e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54316e+04    7.33057e+05    1.13573e+06   -7.81791e+04   -9.42931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32002e+04   -7.31532e+06    1.50126e+06   -5.81406e+06    5.34616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09610e+02   -2.24563e+02    6.78635e+00    6.11348e-06


DD  step 32759999  vol min/aver 0.707  load imb.: force  8.8%  pme mesh/force 0.611
           Step           Time
       32760000    65520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37336e+04    1.23578e+05    8.23089e+04    7.53586e+03   -2.26391e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55508e+04    7.32967e+05    1.13672e+06   -7.81479e+04   -9.43106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29582e+04   -7.31650e+06    1.50442e+06   -5.81208e+06    5.34779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10263e+02   -2.24384e+02   -2.31285e+00    6.11274e-06


DD  step 32764999  vol min/aver 0.740  load imb.: force  3.1%  pme mesh/force 0.557
           Step           Time
       32765000    65530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33346e+04    1.23775e+05    8.20913e+04    7.43296e+03   -2.27297e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55519e+04    7.33895e+05    1.13479e+06   -7.82410e+04   -9.42740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29932e+04   -7.31450e+06    1.50206e+06   -5.81245e+06    5.34947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09775e+02   -2.24919e+02   -2.16687e+01    6.14107e-06


DD  step 32769999  vol min/aver 0.733  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       32770000    65540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37922e+04    1.24437e+05    8.24185e+04    7.49587e+03   -2.27304e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51626e+04    7.33314e+05    1.13357e+06   -7.81790e+04   -9.42727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30880e+04   -7.31490e+06    1.50323e+06   -5.81166e+06    5.35118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10018e+02   -2.24563e+02   -1.66507e+01    6.15270e-06


DD  step 32774999  vol min/aver 0.737  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       32775000    65550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38198e+04    1.22238e+05    8.18978e+04    7.41540e+03   -2.29425e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55467e+04    7.33723e+05    1.13238e+06   -7.81379e+04   -9.42253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27881e+04   -7.31380e+06    1.50475e+06   -5.80905e+06    5.35278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10332e+02   -2.24327e+02   -4.93685e+01    6.17194e-06


DD  step 32779999  vol min/aver 0.751  load imb.: force  3.1%  pme mesh/force 0.553
           Step           Time
       32780000    65560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36712e+04    1.23478e+05    8.20384e+04    7.35928e+03   -2.29110e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55627e+04    7.32725e+05    1.13879e+06   -7.81895e+04   -9.43522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32609e+04   -7.31943e+06    1.50209e+06   -5.81734e+06    5.35454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09783e+02   -2.24623e+02    1.21019e+01    6.09648e-06


DD  step 32784999  vol min/aver 0.739  load imb.: force  6.4%  pme mesh/force 0.603
           Step           Time
       32785000    65570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27535e+04    1.22281e+05    8.21578e+04    7.59753e+03   -2.31940e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59794e+04    7.33843e+05    1.13844e+06   -7.82006e+04   -9.43564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31355e+04   -7.32086e+06    1.50258e+06   -5.81828e+06    5.35611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09883e+02   -2.24687e+02    1.83519e+01    6.02536e-06


DD  step 32789999  vol min/aver 0.739  load imb.: force  3.5%  pme mesh/force 0.574
           Step           Time
       32790000    65580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29352e+04    1.23175e+05    8.27133e+04    7.23838e+03   -2.27613e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55817e+04    7.32585e+05    1.14025e+06   -7.82584e+04   -9.43554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25950e+04   -7.31949e+06    1.50319e+06   -5.81630e+06    5.35790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10010e+02   -2.25019e+02    3.05293e+01    6.11651e-06


DD  step 32794999  vol min/aver 0.728  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       32795000    65590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41136e+04    1.23732e+05    8.22686e+04    7.51902e+03   -2.28448e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57491e+04    7.32942e+05    1.14401e+06   -7.81277e+04   -9.43513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30812e+04   -7.31268e+06    1.50295e+06   -5.80973e+06    5.35968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09960e+02   -2.24269e+02    6.64945e+01    6.10124e-06


DD  step 32799999  vol min/aver 0.715  load imb.: force  3.0%  pme mesh/force 0.549
           Step           Time
       32800000    65600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41544e+04    1.23230e+05    8.17212e+04    7.38087e+03   -2.28379e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56569e+04    7.31763e+05    1.13472e+06   -7.83241e+04   -9.42506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28174e+04   -7.31477e+06    1.50680e+06   -5.80797e+06    5.36133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10754e+02   -2.25396e+02    5.29099e+00    6.08582e-06


DD  step 32804999  vol min/aver 0.725  load imb.: force  2.9%  pme mesh/force 0.556
           Step           Time
       32805000    65610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37589e+04    1.23496e+05    8.23380e+04    7.57058e+03   -2.28499e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58436e+04    7.33448e+05    1.13715e+06   -7.81692e+04   -9.43105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29750e+04   -7.31549e+06    1.51095e+06   -5.80454e+06    5.36301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11610e+02   -2.24506e+02    1.96366e+01    6.14553e-06


DD  step 32809999  vol min/aver 0.711  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       32810000    65620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38817e+04    1.24068e+05    8.22961e+04    7.45666e+03   -2.29405e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54603e+04    7.32900e+05    1.13865e+06   -7.81559e+04   -9.42942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31793e+04   -7.31262e+06    1.50168e+06   -5.81094e+06    5.36478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09698e+02   -2.24430e+02    3.86283e+01    6.07188e-06


DD  step 32814999  vol min/aver 0.725  load imb.: force  3.0%  pme mesh/force 0.555
           Step           Time
       32815000    65630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33237e+04    1.23986e+05    8.21662e+04    7.45782e+03   -2.33316e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54899e+04    7.32986e+05    1.13809e+06   -7.82905e+04   -9.43519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31716e+04   -7.32014e+06    1.50763e+06   -5.81251e+06    5.36641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10924e+02   -2.25203e+02    2.51804e+01    6.09200e-06


DD  step 32819999  vol min/aver 0.741  load imb.: force  3.4%  pme mesh/force 0.566
           Step           Time
       32820000    65640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30068e+04    1.23064e+05    8.21424e+04    7.58415e+03   -2.30772e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56599e+04    7.33491e+05    1.13485e+06   -7.81164e+04   -9.43191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29549e+04   -7.32035e+06    1.50234e+06   -5.81801e+06    5.36810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09834e+02   -2.24203e+02    2.84748e+01    6.05324e-06


DD  step 32824999  vol min/aver 0.737  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       32825000    65650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28608e+04    1.23160e+05    8.26627e+04    7.46905e+03   -2.31208e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55883e+04    7.33389e+05    1.13342e+06   -7.80979e+04   -9.42770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31466e+04   -7.31723e+06    1.50059e+06   -5.81664e+06    5.36986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09473e+02   -2.24098e+02   -5.17779e+01    6.06200e-06


DD  step 32829999  vol min/aver 0.725  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       32830000    65660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31374e+04    1.22978e+05    8.25670e+04    7.33255e+03   -2.29572e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56772e+04    7.34318e+05    1.14045e+06   -7.82925e+04   -9.44255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27140e+04   -7.32463e+06    1.50397e+06   -5.82065e+06    5.37144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10171e+02   -2.25214e+02    3.78411e+01    6.16080e-06


DD  step 32834999  vol min/aver 0.740  load imb.: force  2.2%  pme mesh/force 0.548
           Step           Time
       32835000    65670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38108e+04    1.23871e+05    8.27953e+04    7.31005e+03   -2.31468e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58045e+04    7.33399e+05    1.13280e+06   -7.82284e+04   -9.42330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28843e+04   -7.31200e+06    1.50156e+06   -5.81044e+06    5.37326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09672e+02   -2.24846e+02   -1.42157e+01    6.04854e-06


DD  step 32839999  vol min/aver 0.733  load imb.: force  3.1%  pme mesh/force 0.555
           Step           Time
       32840000    65680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32967e+04    1.22985e+05    8.23067e+04    7.55159e+03   -2.29783e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55142e+04    7.33967e+05    1.13903e+06   -7.82410e+04   -9.43632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29006e+04   -7.31999e+06    1.50189e+06   -5.81810e+06    5.37495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09741e+02   -2.24918e+02    1.76094e+01    6.05518e-06


DD  step 32844999  vol min/aver 0.737  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       32845000    65690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35018e+04    1.23480e+05    8.20581e+04    7.53149e+03   -2.26955e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57719e+04    7.33123e+05    1.13248e+06   -7.81636e+04   -9.42202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26983e+04   -7.31223e+06    1.50418e+06   -5.80805e+06    5.37665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10213e+02   -2.24474e+02   -3.13112e+01    6.09053e-06


DD  step 32849999  vol min/aver 0.723  load imb.: force  3.4%  pme mesh/force 0.566
           Step           Time
       32850000    65700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33242e+04    1.23893e+05    8.22831e+04    7.44409e+03   -2.29384e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58196e+04    7.33879e+05    1.13366e+06   -7.82292e+04   -9.43220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29273e+04   -7.32014e+06    1.50632e+06   -5.81382e+06    5.37848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10655e+02   -2.24851e+02    2.25566e+00    6.09500e-06


DD  step 32854999  vol min/aver 0.730  load imb.: force  2.3%  pme mesh/force 0.572
           Step           Time
       32855000    65710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31427e+04    1.23791e+05    8.27157e+04    7.35720e+03   -2.29307e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57429e+04    7.33340e+05    1.13512e+06   -7.81793e+04   -9.42806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30218e+04   -7.31494e+06    1.50434e+06   -5.81060e+06    5.38003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10246e+02   -2.24564e+02    5.45609e+00    6.09970e-06


DD  step 32859999  vol min/aver 0.744  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       32860000    65720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33227e+04    1.23527e+05    8.19131e+04    7.40293e+03   -2.32407e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56961e+04    7.33894e+05    1.14082e+06   -7.82743e+04   -9.43706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26694e+04   -7.31933e+06    1.50095e+06   -5.81838e+06    5.38183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09547e+02   -2.25110e+02    4.16258e+01    6.11657e-06


DD  step 32864999  vol min/aver 0.752  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       32865000    65730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37151e+04    1.23082e+05    8.21477e+04    7.35883e+03   -2.29180e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54650e+04    7.32947e+05    1.13783e+06   -7.82446e+04   -9.43393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32720e+04   -7.31927e+06    1.50013e+06   -5.81914e+06    5.38351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09378e+02   -2.24939e+02    3.84447e+00    6.09982e-06

Writing checkpoint, step 32869900 at Mon Jan 16 09:02:32 2023



DD  step 32869999  vol min/aver 0.730  load imb.: force  2.5%  pme mesh/force 0.542
           Step           Time
       32870000    65740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34395e+04    1.22443e+05    8.20483e+04    7.43988e+03   -2.30703e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56099e+04    7.34698e+05    1.13609e+06   -7.82380e+04   -9.43165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29677e+04   -7.31822e+06    1.50032e+06   -5.81790e+06    5.38522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09418e+02   -2.24901e+02    1.54025e+01    6.02087e-06


DD  step 32874999  vol min/aver 0.733  load imb.: force  3.1%  pme mesh/force 0.559
           Step           Time
       32875000    65750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30800e+04    1.23204e+05    8.20265e+04    7.54556e+03   -2.31888e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54937e+04    7.33627e+05    1.13500e+06   -7.82590e+04   -9.43229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29150e+04   -7.32085e+06    1.50371e+06   -5.81714e+06    5.38686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10117e+02   -2.25022e+02   -1.15047e+01    6.08953e-06


DD  step 32879999  vol min/aver 0.748  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       32880000    65760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31308e+04    1.22609e+05    8.20353e+04    7.47447e+03   -2.29345e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54842e+04    7.34718e+05    1.13868e+06   -7.82359e+04   -9.43670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31986e+04   -7.32053e+06    1.49847e+06   -5.82206e+06    5.38859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09036e+02   -2.24889e+02    4.04637e+01    6.14791e-06


DD  step 32884999  vol min/aver 0.739  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       32885000    65770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31704e+04    1.23678e+05    8.18473e+04    7.48789e+03   -2.28324e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57914e+04    7.33627e+05    1.13255e+06   -7.81792e+04   -9.42392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34012e+04   -7.31338e+06    1.50387e+06   -5.80951e+06    5.39031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10149e+02   -2.24564e+02   -1.97108e+01    6.16743e-06


DD  step 32889999  vol min/aver 0.731  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       32890000    65780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36921e+04    1.22900e+05    8.22017e+04    7.28226e+03   -2.30234e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59043e+04    7.34797e+05    1.13572e+06   -7.81920e+04   -9.43429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32247e+04   -7.31978e+06    1.50471e+06   -5.81507e+06    5.39205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10324e+02   -2.24637e+02   -1.32715e+00    6.14504e-06


DD  step 32894999  vol min/aver 0.735  load imb.: force  3.6%  pme mesh/force 0.553
           Step           Time
       32895000    65790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31332e+04    1.22266e+05    8.25018e+04    7.44208e+03   -2.30609e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60895e+04    7.34985e+05    1.13577e+06   -7.81282e+04   -9.43086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30825e+04   -7.31678e+06    1.50432e+06   -5.81245e+06    5.39377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10243e+02   -2.24271e+02    1.41796e+01    6.15521e-06


DD  step 32899999  vol min/aver 0.730  load imb.: force  3.4%  pme mesh/force 0.572
           Step           Time
       32900000    65800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34715e+04    1.23087e+05    8.25050e+04    7.50168e+03   -2.30243e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55899e+04    7.33763e+05    1.13091e+06   -7.82169e+04   -9.42713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30481e+04   -7.31849e+06    1.50542e+06   -5.81307e+06    5.39539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10469e+02   -2.24780e+02   -4.85169e+01    6.15728e-06


DD  step 32904999  vol min/aver 0.739  load imb.: force  3.0%  pme mesh/force 0.546
           Step           Time
       32905000    65810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33286e+04    1.23414e+05    8.28113e+04    7.25803e+03   -2.28282e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54978e+04    7.34378e+05    1.13522e+06   -7.82170e+04   -9.42720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34080e+04   -7.31293e+06    1.50278e+06   -5.81015e+06    5.39722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09924e+02   -2.24781e+02   -2.33252e+01    6.14922e-06


DD  step 32909999  vol min/aver 0.744  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       32910000    65820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37616e+04    1.24181e+05    8.20722e+04    7.22906e+03   -2.29944e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53183e+04    7.34261e+05    1.13078e+06   -7.80844e+04   -9.42162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28502e+04   -7.31224e+06    1.50221e+06   -5.81003e+06    5.39888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09807e+02   -2.24020e+02   -6.19795e+01    6.09078e-06


DD  step 32914999  vol min/aver 0.738  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       32915000    65830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34745e+04    1.23384e+05    8.22929e+04    7.42210e+03   -2.31569e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54868e+04    7.33654e+05    1.13195e+06   -7.82492e+04   -9.42404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32520e+04   -7.31452e+06    1.50275e+06   -5.81178e+06    5.40057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09918e+02   -2.24966e+02   -1.08542e+01    6.07224e-06


DD  step 32919999  vol min/aver 0.728  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       32920000    65840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30343e+04    1.24431e+05    8.24245e+04    7.53562e+03   -2.28035e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54449e+04    7.33717e+05    1.13745e+06   -7.82686e+04   -9.42816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30163e+04   -7.31218e+06    1.50310e+06   -5.80908e+06    5.40232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09992e+02   -2.25077e+02    4.15335e+01    6.10207e-06


DD  step 32924999  vol min/aver 0.734  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       32925000    65850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27379e+04    1.21997e+05    8.25869e+04    7.51877e+03   -2.29090e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56355e+04    7.34845e+05    1.13660e+06   -7.82807e+04   -9.43550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29684e+04   -7.32180e+06    1.50034e+06   -5.82146e+06    5.40400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09422e+02   -2.25146e+02    3.47107e+01    6.14121e-06


DD  step 32929999  vol min/aver 0.744  load imb.: force  4.0%  pme mesh/force 0.567
           Step           Time
       32930000    65860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31557e+04    1.23673e+05    8.23805e+04    7.34141e+03   -2.31601e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53589e+04    7.34130e+05    1.13400e+06   -7.81569e+04   -9.43090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35225e+04   -7.31866e+06    1.50096e+06   -5.81770e+06    5.40578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09549e+02   -2.24436e+02   -5.47805e+01    6.10247e-06


DD  step 32934999  vol min/aver 0.726  load imb.: force  3.0%  pme mesh/force 0.550
           Step           Time
       32935000    65870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36169e+04    1.23140e+05    8.26536e+04    7.50300e+03   -2.30338e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55950e+04    7.34761e+05    1.13792e+06   -7.82391e+04   -9.42974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27978e+04   -7.31303e+06    1.50435e+06   -5.80868e+06    5.40745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10249e+02   -2.24908e+02    3.58234e+01    6.13321e-06


DD  step 32939999  vol min/aver 0.722  load imb.: force  4.0%  pme mesh/force 0.564
           Step           Time
       32940000    65880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33240e+04    1.22540e+05    8.21627e+04    7.39370e+03   -2.30437e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58434e+04    7.35091e+05    1.13733e+06   -7.82111e+04   -9.43407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31940e+04   -7.31844e+06    1.50148e+06   -5.81696e+06    5.40915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09656e+02   -2.24747e+02    2.63542e+01    6.07008e-06


DD  step 32944999  vol min/aver 0.738  load imb.: force  3.6%  pme mesh/force 0.579
           Step           Time
       32945000    65890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40835e+04    1.23288e+05    8.23769e+04    7.46824e+03   -2.29717e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55071e+04    7.33934e+05    1.13876e+06   -7.82570e+04   -9.42913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28006e+04   -7.31213e+06    1.50429e+06   -5.80784e+06    5.41085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10236e+02   -2.25010e+02    3.97411e+01    6.09437e-06


DD  step 32949999  vol min/aver 0.735  load imb.: force  2.9%  pme mesh/force 0.553
           Step           Time
       32950000    65900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36724e+04    1.22659e+05    8.24611e+04    7.29908e+03   -2.31908e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55678e+04    7.33431e+05    1.13809e+06   -7.82807e+04   -9.43432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27226e+04   -7.31988e+06    1.50022e+06   -5.81967e+06    5.41254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09396e+02   -2.25147e+02   -5.66034e+00    6.12262e-06


DD  step 32954999  vol min/aver 0.753  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       32955000    65910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30724e+04    1.23323e+05    8.28025e+04    7.26454e+03   -2.31174e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56464e+04    7.34709e+05    1.13956e+06   -7.81548e+04   -9.43601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29023e+04   -7.31801e+06    1.50360e+06   -5.81440e+06    5.41427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10094e+02   -2.24424e+02    5.28052e+01    6.08365e-06


DD  step 32959999  vol min/aver 0.757  load imb.: force  2.8%  pme mesh/force 0.546
           Step           Time
       32960000    65920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32721e+04    1.23192e+05    8.24597e+04    7.35699e+03   -2.29563e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54524e+04    7.33525e+05    1.14039e+06   -7.82944e+04   -9.43782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29607e+04   -7.32047e+06    1.50256e+06   -5.81790e+06    5.41596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09880e+02   -2.25225e+02    4.49669e+01    6.11434e-06


DD  step 32964999  vol min/aver 0.767  load imb.: force  3.4%  pme mesh/force 0.571
           Step           Time
       32965000    65930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33846e+04    1.23315e+05    8.25885e+04    7.39129e+03   -2.28778e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54970e+04    7.33191e+05    1.13927e+06   -7.81501e+04   -9.43342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28843e+04   -7.31692e+06    1.50293e+06   -5.81399e+06    5.41761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09955e+02   -2.24397e+02   -5.63326e+00    6.14259e-06


DD  step 32969999  vol min/aver 0.756  load imb.: force  3.0%  pme mesh/force 0.555
           Step           Time
       32970000    65940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35780e+04    1.23444e+05    8.18733e+04    7.27892e+03   -2.31612e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55354e+04    7.34983e+05    1.13520e+06   -7.81849e+04   -9.42570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29755e+04   -7.31217e+06    1.50607e+06   -5.80610e+06    5.41934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10604e+02   -2.24597e+02    1.55163e+01    6.15932e-06


DD  step 32974999  vol min/aver 0.741  load imb.: force  3.6%  pme mesh/force 0.566
           Step           Time
       32975000    65950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37872e+04    1.22989e+05    8.21268e+04    7.29088e+03   -2.28432e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56081e+04    7.33724e+05    1.13569e+06   -7.81361e+04   -9.42793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31450e+04   -7.31455e+06    1.50174e+06   -5.81282e+06    5.42102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09709e+02   -2.24316e+02    1.35052e+00    6.02314e-06


DD  step 32979999  vol min/aver 0.745  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       32980000    65960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32503e+04    1.23274e+05    8.24391e+04    7.51665e+03   -2.30152e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58871e+04    7.34012e+05    1.14135e+06   -7.81235e+04   -9.43631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31977e+04   -7.31653e+06    1.50670e+06   -5.80983e+06    5.42273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10733e+02   -2.24244e+02    7.93707e+01    6.08329e-06


DD  step 32984999  vol min/aver 0.747  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       32985000    65970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32750e+04    1.22840e+05    8.25808e+04    7.10955e+03   -2.33304e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60065e+04    7.34596e+05    1.13123e+06   -7.81156e+04   -9.42355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31398e+04   -7.31422e+06    1.50120e+06   -5.81302e+06    5.42442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09599e+02   -2.24199e+02   -5.19697e+01    6.04650e-06


DD  step 32989999  vol min/aver 0.720  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       32990000    65980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35221e+04    1.23254e+05    8.20233e+04    7.18529e+03   -2.31486e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55295e+04    7.35241e+05    1.13511e+06   -7.81258e+04   -9.43034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30915e+04   -7.31666e+06    1.50158e+06   -5.81508e+06    5.42607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09677e+02   -2.24258e+02   -4.37438e+01    6.05608e-06


DD  step 32994999  vol min/aver 0.736  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       32995000    65990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35497e+04    1.23564e+05    8.25455e+04    7.65707e+03   -2.29573e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57679e+04    7.33894e+05    1.13474e+06   -7.81092e+04   -9.42778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31252e+04   -7.31400e+06    1.50823e+06   -5.80576e+06    5.42774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11049e+02   -2.24162e+02    3.64943e+00    6.10236e-06


DD  step 32999999  vol min/aver 0.744  load imb.: force  2.6%  pme mesh/force 0.582
           Step           Time
       33000000    66000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30806e+04    1.24227e+05    8.20817e+04    7.42710e+03   -2.27888e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57758e+04    7.32566e+05    1.13033e+06   -7.80985e+04   -9.41663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33217e+04   -7.30871e+06    1.50140e+06   -5.80731e+06    5.42946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09640e+02   -2.24101e+02   -3.37552e+01    6.06717e-06


DD  step 33004999  vol min/aver 0.753  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       33005000    66010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32721e+04    1.22512e+05    8.22360e+04    7.38440e+03   -2.29580e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54175e+04    7.34782e+05    1.13303e+06   -7.83030e+04   -9.42852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27118e+04   -7.31843e+06    1.50349e+06   -5.81495e+06    5.43111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10070e+02   -2.25275e+02   -1.42437e+01    6.14127e-06

Writing checkpoint, step 33005550 at Mon Jan 16 09:17:32 2023



DD  step 33009999  vol min/aver 0.728  load imb.: force  3.6%  pme mesh/force 0.554
           Step           Time
       33010000    66020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29933e+04    1.23322e+05    8.20089e+04    7.32338e+03   -2.29217e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58333e+04    7.33033e+05    1.13213e+06   -7.82396e+04   -9.42856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30090e+04   -7.32006e+06    1.50359e+06   -5.81648e+06    5.43285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10091e+02   -2.24911e+02    3.63654e+00    6.09962e-06


DD  step 33014999  vol min/aver 0.738  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       33015000    66030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36854e+04    1.23013e+05    8.23689e+04    7.54442e+03   -2.30519e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58335e+04    7.34230e+05    1.13295e+06   -7.81603e+04   -9.42504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34868e+04   -7.31315e+06    1.50345e+06   -5.80970e+06    5.43467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10062e+02   -2.24456e+02   -1.45582e+01    6.02197e-06


DD  step 33019999  vol min/aver 0.745  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       33020000    66040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36741e+04    1.23150e+05    8.21691e+04    7.40210e+03   -2.32560e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55670e+04    7.33278e+05    1.13597e+06   -7.81663e+04   -9.42745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32647e+04   -7.31440e+06    1.50157e+06   -5.81283e+06    5.43635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09675e+02   -2.24490e+02    1.49507e+00    6.11655e-06


DD  step 33024999  vol min/aver 0.752  load imb.: force  2.6%  pme mesh/force 0.546
           Step           Time
       33025000    66050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34682e+04    1.24179e+05    8.24910e+04    7.44251e+03   -2.33365e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55167e+04    7.33409e+05    1.14096e+06   -7.83473e+04   -9.43784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29311e+04   -7.31912e+06    1.50442e+06   -5.81471e+06    5.43804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10262e+02   -2.25530e+02    8.12656e+01    6.10859e-06


DD  step 33029999  vol min/aver 0.733  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       33030000    66060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32955e+04    1.23123e+05    8.22681e+04    7.32045e+03   -2.30466e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54979e+04    7.33408e+05    1.13315e+06   -7.81358e+04   -9.42401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29437e+04   -7.31418e+06    1.50389e+06   -5.81029e+06    5.43969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10154e+02   -2.24315e+02   -4.95565e+01    6.13770e-06


DD  step 33034999  vol min/aver 0.741  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       33035000    66070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32860e+04    1.23247e+05    8.22111e+04    7.22277e+03   -2.30500e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55629e+04    7.33677e+05    1.13350e+06   -7.82155e+04   -9.42942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30281e+04   -7.31896e+06    1.51168e+06   -5.80728e+06    5.44134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11760e+02   -2.24772e+02   -8.01149e+00    6.06939e-06


DD  step 33039999  vol min/aver 0.759  load imb.: force  2.8%  pme mesh/force 0.547
           Step           Time
       33040000    66080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32487e+04    1.23056e+05    8.18128e+04    7.32737e+03   -2.28117e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57789e+04    7.34628e+05    1.14174e+06   -7.81697e+04   -9.43314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28754e+04   -7.31365e+06    1.50409e+06   -5.80956e+06    5.44313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10196e+02   -2.24510e+02    9.56347e+01    6.07713e-06


DD  step 33044999  vol min/aver 0.733  load imb.: force  3.5%  pme mesh/force 0.560
           Step           Time
       33045000    66090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36668e+04    1.23740e+05    8.14062e+04    7.37249e+03   -2.30862e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53331e+04    7.32524e+05    1.13570e+06   -7.81515e+04   -9.42694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27893e+04   -7.31565e+06    1.50422e+06   -5.81143e+06    5.44480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10221e+02   -2.24405e+02    1.18403e+01    6.06114e-06


DD  step 33049999  vol min/aver 0.735  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       33050000    66100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34873e+04    1.23456e+05    8.24295e+04    7.52296e+03   -2.32283e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54205e+04    7.33536e+05    1.14564e+06   -7.81904e+04   -9.44311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29498e+04   -7.32009e+06    1.50904e+06   -5.81105e+06    5.44649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11216e+02   -2.24628e+02    8.48221e+01    6.12502e-06


DD  step 33054999  vol min/aver 0.730  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       33055000    66110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35040e+04    1.22927e+05    8.23817e+04    7.20595e+03   -2.29920e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56797e+04    7.34852e+05    1.13759e+06   -7.80916e+04   -9.43208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27484e+04   -7.31628e+06    1.50332e+06   -5.81295e+06    5.44816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10036e+02   -2.24061e+02    1.44897e+01    6.07125e-06


DD  step 33059999  vol min/aver 0.730  load imb.: force  2.7%  pme mesh/force 0.549
           Step           Time
       33060000    66120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32871e+04    1.23698e+05    8.19208e+04    7.39759e+03   -2.29680e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55260e+04    7.34092e+05    1.13277e+06   -7.81519e+04   -9.42912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30499e+04   -7.31849e+06    1.50173e+06   -5.81676e+06    5.44980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09708e+02   -2.24407e+02   -2.15449e+01    6.14766e-06


DD  step 33064999  vol min/aver 0.743  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       33065000    66130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32026e+04    1.23792e+05    8.24910e+04    7.20437e+03   -2.30484e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56541e+04    7.34722e+05    1.13784e+06   -7.81503e+04   -9.43326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28747e+04   -7.31669e+06    1.50273e+06   -5.81395e+06    5.45163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09915e+02   -2.24398e+02    2.05298e+01    6.08276e-06


DD  step 33069999  vol min/aver 0.746  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       33070000    66140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34949e+04    1.23792e+05    8.23388e+04    7.34669e+03   -2.32028e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56368e+04    7.33557e+05    1.13293e+06   -7.81104e+04   -9.42654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28088e+04   -7.31594e+06    1.50269e+06   -5.81325e+06    5.45335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09907e+02   -2.24169e+02   -2.17611e+01    6.14078e-06


DD  step 33074999  vol min/aver 0.738  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       33075000    66150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34685e+04    1.22534e+05    8.22626e+04    7.39552e+03   -2.31706e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55354e+04    7.35319e+05    1.13483e+06   -7.81304e+04   -9.43274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30298e+04   -7.31967e+06    1.49990e+06   -5.81977e+06    5.45500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09330e+02   -2.24284e+02   -3.39363e+01    6.05395e-06


DD  step 33079999  vol min/aver 0.755  load imb.: force  2.5%  pme mesh/force 0.548
           Step           Time
       33080000    66160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34931e+04    1.24230e+05    8.24486e+04    7.55792e+03   -2.29767e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57527e+04    7.33445e+05    1.13387e+06   -7.81899e+04   -9.42228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30016e+04   -7.30964e+06    1.50724e+06   -5.80241e+06    5.45672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10843e+02   -2.24625e+02    2.94642e+01    6.13137e-06


DD  step 33084999  vol min/aver 0.739  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       33085000    66170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.21288e+04    1.22483e+05    8.22090e+04    7.39991e+03   -2.30632e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56794e+04    7.35097e+05    1.13889e+06   -7.82259e+04   -9.43682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28302e+04   -7.32139e+06    1.50173e+06   -5.81966e+06    5.45838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09707e+02   -2.24832e+02    9.55320e+01    6.06998e-06


DD  step 33089999  vol min/aver 0.733  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       33090000    66180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32559e+04    1.22592e+05    8.22082e+04    7.42848e+03   -2.28346e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54462e+04    7.35273e+05    1.13797e+06   -7.82036e+04   -9.43526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30180e+04   -7.31910e+06    1.50508e+06   -5.81402e+06    5.46011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10399e+02   -2.24704e+02   -6.71730e+00    6.08362e-06


DD  step 33094999  vol min/aver 0.743  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       33095000    66190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37274e+04    1.23310e+05    8.27845e+04    7.53637e+03   -2.29069e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57997e+04    7.34488e+05    1.12895e+06   -7.80508e+04   -9.41901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29983e+04   -7.31037e+06    1.50226e+06   -5.80811e+06    5.46191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09817e+02   -2.23828e+02   -7.10707e+01    6.08012e-06


DD  step 33099999  vol min/aver 0.729  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       33100000    66200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.24916e+04    1.22366e+05    8.26284e+04    7.38375e+03   -2.30651e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56641e+04    7.34083e+05    1.13676e+06   -7.82593e+04   -9.43612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29768e+04   -7.32309e+06    1.50026e+06   -5.82284e+06    5.46360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09404e+02   -2.25024e+02    1.67149e+01    5.98423e-06


DD  step 33104999  vol min/aver 0.734  load imb.: force  3.2%  pme mesh/force 0.563
           Step           Time
       33105000    66210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32913e+04    1.22271e+05    8.20608e+04    7.30363e+03   -2.30708e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57700e+04    7.35876e+05    1.13750e+06   -7.82721e+04   -9.43187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29719e+04   -7.31616e+06    1.50269e+06   -5.81347e+06    5.46527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09907e+02   -2.25097e+02    3.83620e+01    6.05829e-06


DD  step 33109999  vol min/aver 0.738  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       33110000    66220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29861e+04    1.22546e+05    8.25300e+04    7.59334e+03   -2.31624e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56535e+04    7.35243e+05    1.13867e+06   -7.81244e+04   -9.43166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29273e+04   -7.31479e+06    1.50334e+06   -5.81145e+06    5.46694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10040e+02   -2.24250e+02    3.95079e+01    6.08219e-06


DD  step 33114999  vol min/aver 0.741  load imb.: force  2.9%  pme mesh/force 0.552
           Step           Time
       33115000    66230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35841e+04    1.22718e+05    8.21673e+04    7.52524e+03   -2.30641e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57617e+04    7.34636e+05    1.13466e+06   -7.80639e+04   -9.43068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30255e+04   -7.31773e+06    1.50236e+06   -5.81538e+06    5.46875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09837e+02   -2.23903e+02   -5.77522e+01    6.09519e-06


DD  step 33119999  vol min/aver 0.731  load imb.: force  3.4%  pme mesh/force 0.571
           Step           Time
       33120000    66240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42482e+04    1.21805e+05    8.18245e+04    7.31616e+03   -2.32634e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55802e+04    7.35225e+05    1.13841e+06   -7.81463e+04   -9.42703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32122e+04   -7.31083e+06    1.50598e+06   -5.80485e+06    5.47035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10584e+02   -2.24375e+02    3.13484e+01    6.06668e-06


DD  step 33124999  vol min/aver 0.732  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       33125000    66250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36682e+04    1.22517e+05    8.24765e+04    7.45571e+03   -2.29987e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52162e+04    7.34521e+05    1.13169e+06   -7.82410e+04   -9.42484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31533e+04   -7.31539e+06    1.50314e+06   -5.81224e+06    5.47218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10000e+02   -2.24918e+02   -3.56721e+01    6.05087e-06


DD  step 33129999  vol min/aver 0.745  load imb.: force  3.4%  pme mesh/force 0.601
           Step           Time
       33130000    66260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39205e+04    1.23176e+05    8.27017e+04    7.47751e+03   -2.32290e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54966e+04    7.34028e+05    1.13461e+06   -7.82578e+04   -9.43066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24704e+04   -7.31827e+06    1.50454e+06   -5.81373e+06    5.47400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10288e+02   -2.25015e+02    1.89250e+01    6.01399e-06


DD  step 33134999  vol min/aver 0.727  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       33135000    66270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36438e+04    1.22373e+05    8.22205e+04    7.32340e+03   -2.35119e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53306e+04    7.34286e+05    1.13310e+06   -7.81779e+04   -9.42828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30282e+04   -7.31867e+06    1.50444e+06   -5.81423e+06    5.47550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10266e+02   -2.24556e+02   -6.54420e+01    6.07657e-06


DD  step 33139999  vol min/aver 0.737  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       33140000    66280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34342e+04    1.22987e+05    8.28894e+04    7.64878e+03   -2.32506e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59125e+04    7.35113e+05    1.12969e+06   -7.80868e+04   -9.41668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.36175e+04   -7.30672e+06    1.50312e+06   -5.80360e+06    5.47731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09994e+02   -2.24034e+02   -2.85758e+01    6.04252e-06

Writing checkpoint, step 33141150 at Mon Jan 16 09:32:32 2023



DD  step 33144999  vol min/aver 0.725  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       33145000    66290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35750e+04    1.22431e+05    8.26523e+04    7.27260e+03   -2.33408e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56740e+04    7.34611e+05    1.13123e+06   -7.80855e+04   -9.42470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29963e+04   -7.31568e+06    1.50176e+06   -5.81393e+06    5.47892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09713e+02   -2.24026e+02   -6.74963e+01    6.01199e-06


DD  step 33149999  vol min/aver 0.742  load imb.: force  3.2%  pme mesh/force 0.578
           Step           Time
       33150000    66300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42581e+04    1.23126e+05    8.27151e+04    7.43168e+03   -2.31863e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52861e+04    7.34050e+05    1.13644e+06   -7.81166e+04   -9.43263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28942e+04   -7.31773e+06    1.50728e+06   -5.81045e+06    5.48055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10853e+02   -2.24205e+02   -5.36377e+01    6.10300e-06


DD  step 33154999  vol min/aver 0.731  load imb.: force  3.1%  pme mesh/force 0.574
           Step           Time
       33155000    66310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34099e+04    1.23331e+05    8.27543e+04    7.33923e+03   -2.33209e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58322e+04    7.33192e+05    1.13318e+06   -7.81447e+04   -9.42114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30033e+04   -7.31056e+06    1.50626e+06   -5.80430e+06    5.48216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10642e+02   -2.24366e+02    2.65490e+01    6.02461e-06


DD  step 33159999  vol min/aver 0.745  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       33160000    66320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35841e+04    1.23360e+05    8.25853e+04    7.48768e+03   -2.34148e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55888e+04    7.34352e+05    1.13618e+06   -7.82288e+04   -9.43328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28798e+04   -7.31891e+06    1.50382e+06   -5.81510e+06    5.48401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10138e+02   -2.24849e+02   -2.40939e+01    6.08471e-06


DD  step 33164999  vol min/aver 0.749  load imb.: force  2.3%  pme mesh/force 0.550
           Step           Time
       33165000    66330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38108e+04    1.23052e+05    8.25778e+04    7.73096e+03   -2.31047e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54847e+04    7.34518e+05    1.13152e+06   -7.81956e+04   -9.42238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29314e+04   -7.31205e+06    1.50405e+06   -5.80799e+06    5.48575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10187e+02   -2.24658e+02   -3.41849e+01    6.04404e-06


DD  step 33169999  vol min/aver 0.737  load imb.: force  3.2%  pme mesh/force 0.563
           Step           Time
       33170000    66340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37061e+04    1.23207e+05    8.25259e+04    7.26096e+03   -2.28687e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54423e+04    7.34142e+05    1.13903e+06   -7.82206e+04   -9.43678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29806e+04   -7.31958e+06    1.50276e+06   -5.81682e+06    5.48741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09920e+02   -2.24802e+02   -2.27355e+01    6.00766e-06


DD  step 33174999  vol min/aver 0.744  load imb.: force  3.0%  pme mesh/force 0.555
           Step           Time
       33175000    66350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35487e+04    1.22960e+05    8.24067e+04    7.34817e+03   -2.28978e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53666e+04    7.34241e+05    1.13411e+06   -7.82135e+04   -9.43428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27201e+04   -7.32268e+06    1.50031e+06   -5.82237e+06    5.48913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09416e+02   -2.24761e+02   -6.51520e+01    6.03316e-06


DD  step 33179999  vol min/aver 0.729  load imb.: force  3.5%  pme mesh/force 0.568
           Step           Time
       33180000    66360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30220e+04    1.23093e+05    8.23925e+04    7.46566e+03   -2.28628e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57649e+04    7.34633e+05    1.13340e+06   -7.81333e+04   -9.42500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28199e+04   -7.31340e+06    1.50341e+06   -5.80999e+06    5.49080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10055e+02   -2.24301e+02   -1.80502e+01    5.98304e-06


DD  step 33184999  vol min/aver 0.708  load imb.: force  2.3%  pme mesh/force 0.549
           Step           Time
       33185000    66370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38294e+04    1.23083e+05    8.19086e+04    7.36190e+03   -2.30237e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55522e+04    7.34428e+05    1.13857e+06   -7.81946e+04   -9.43389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28120e+04   -7.31756e+06    1.50346e+06   -5.81410e+06    5.49252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10066e+02   -2.24652e+02    1.57381e+01    6.01178e-06


DD  step 33189999  vol min/aver 0.721  load imb.: force  3.6%  pme mesh/force 0.556
           Step           Time
       33190000    66380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34751e+04    1.21829e+05    8.21067e+04    7.27895e+03   -2.28229e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55932e+04    7.34998e+05    1.13826e+06   -7.81907e+04   -9.43438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32154e+04   -7.31864e+06    1.50168e+06   -5.81696e+06    5.49410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09698e+02   -2.24630e+02    1.31138e+01    6.01568e-06


DD  step 33194999  vol min/aver 0.727  load imb.: force  4.5%  pme mesh/force 0.591
           Step           Time
       33195000    66390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30122e+04    1.23637e+05    8.24783e+04    7.53365e+03   -2.29674e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55131e+04    7.35399e+05    1.13770e+06   -7.82101e+04   -9.43953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32164e+04   -7.32222e+06    1.50211e+06   -5.82011e+06    5.49595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09785e+02   -2.24741e+02   -9.46838e+00    6.04032e-06


DD  step 33199999  vol min/aver 0.719  load imb.: force  3.4%  pme mesh/force 0.577
           Step           Time
       33200000    66400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39403e+04    1.23662e+05    8.23910e+04    7.37798e+03   -2.31183e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57108e+04    7.34837e+05    1.13567e+06   -7.80775e+04   -9.42744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33639e+04   -7.31168e+06    1.50547e+06   -5.80621e+06    5.49763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10480e+02   -2.23981e+02   -1.29657e+01    6.11287e-06


DD  step 33204999  vol min/aver 0.738  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       33205000    66410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34036e+04    1.22927e+05    8.24830e+04    7.30399e+03   -2.32956e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53771e+04    7.33631e+05    1.13657e+06   -7.81368e+04   -9.43082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28237e+04   -7.31773e+06    1.49924e+06   -5.81849e+06    5.49927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09195e+02   -2.24321e+02   -2.00825e+01    6.04864e-06


DD  step 33209999  vol min/aver 0.727  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
       33210000    66420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31594e+04    1.23488e+05    8.27016e+04    7.47524e+03   -2.29622e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52026e+04    7.35274e+05    1.13793e+06   -7.81638e+04   -9.43875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28379e+04   -7.32180e+06    1.50096e+06   -5.82084e+06    5.50106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09549e+02   -2.24476e+02   -1.89096e+01    6.04818e-06


DD  step 33214999  vol min/aver 0.742  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       33215000    66430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38438e+04    1.22389e+05    8.23556e+04    7.32424e+03   -2.31000e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53107e+04    7.35239e+05    1.13506e+06   -7.81378e+04   -9.43582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27815e+04   -7.32275e+06    1.50273e+06   -5.82002e+06    5.50267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09914e+02   -2.24326e+02   -2.49475e+01    5.97935e-06


DD  step 33219999  vol min/aver 0.742  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       33220000    66440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37654e+04    1.23435e+05    8.16851e+04    7.40471e+03   -2.28844e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54322e+04    7.34023e+05    1.13565e+06   -7.81896e+04   -9.43200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28969e+04   -7.31878e+06    1.50382e+06   -5.81496e+06    5.50436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10139e+02   -2.24623e+02   -2.23860e+01    6.00262e-06


DD  step 33224999  vol min/aver 0.725  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       33225000    66450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41656e+04    1.23983e+05    8.25535e+04    7.30605e+03   -2.33893e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54620e+04    7.35592e+05    1.13924e+06   -7.81671e+04   -9.43042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33830e+04   -7.31030e+06    1.50427e+06   -5.80603e+06    5.50624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10232e+02   -2.24494e+02    5.00154e+01    6.01237e-06


DD  step 33229999  vol min/aver 0.736  load imb.: force  2.5%  pme mesh/force 0.545
           Step           Time
       33230000    66460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36106e+04    1.23080e+05    8.25776e+04    7.26728e+03   -2.32883e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55973e+04    7.34455e+05    1.13816e+06   -7.82099e+04   -9.43749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32029e+04   -7.32104e+06    1.50172e+06   -5.81932e+06    5.50777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09706e+02   -2.24740e+02   -1.07195e+01    6.02041e-06


DD  step 33234999  vol min/aver 0.734  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       33235000    66470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28301e+04    1.22241e+05    8.28729e+04    7.41049e+03   -2.32620e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58991e+04    7.36275e+05    1.13591e+06   -7.81541e+04   -9.43292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29563e+04   -7.31794e+06    1.50142e+06   -5.81652e+06    5.50938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09644e+02   -2.24420e+02    1.13361e+01    6.03882e-06


DD  step 33239999  vol min/aver 0.730  load imb.: force  3.5%  pme mesh/force 0.571
           Step           Time
       33240000    66480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37451e+04    1.24338e+05    8.22141e+04    7.52216e+03   -2.28907e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53759e+04    7.34183e+05    1.13641e+06   -7.81058e+04   -9.43025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29644e+04   -7.31450e+06    1.50577e+06   -5.80873e+06    5.51119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10540e+02   -2.24143e+02   -1.47019e+01    5.99352e-06


DD  step 33244999  vol min/aver 0.740  load imb.: force  2.6%  pme mesh/force 0.551
           Step           Time
       33245000    66490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29193e+04    1.23274e+05    8.18479e+04    7.21055e+03   -2.30819e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56552e+04    7.35069e+05    1.13607e+06   -7.81178e+04   -9.43057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27610e+04   -7.31696e+06    1.50308e+06   -5.81388e+06    5.51273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09987e+02   -2.24212e+02    9.72980e+00    6.03761e-06


DD  step 33249999  vol min/aver 0.730  load imb.: force  3.7%  pme mesh/force 0.557
           Step           Time
       33250000    66500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31336e+04    1.23022e+05    8.27365e+04    7.64785e+03   -2.28905e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54668e+04    7.34926e+05    1.13973e+06   -7.82799e+04   -9.43436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31288e+04   -7.31574e+06    1.50417e+06   -5.81157e+06    5.51452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10212e+02   -2.25142e+02    6.83246e+01    5.98168e-06


DD  step 33254999  vol min/aver 0.736  load imb.: force  3.6%  pme mesh/force 0.575
           Step           Time
       33255000    66510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28949e+04    1.22945e+05    8.24333e+04    7.29209e+03   -2.31365e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56760e+04    7.34819e+05    1.13711e+06   -7.82477e+04   -9.43331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29876e+04   -7.31854e+06    1.49986e+06   -5.81869e+06    5.51619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09322e+02   -2.24957e+02    3.88359e+01    5.98285e-06


DD  step 33259999  vol min/aver 0.739  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       33260000    66520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37186e+04    1.22740e+05    8.22607e+04    7.47946e+03   -2.28348e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55372e+04    7.35249e+05    1.13724e+06   -7.82159e+04   -9.43299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30496e+04   -7.31676e+06    1.50361e+06   -5.81315e+06    5.51792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10096e+02   -2.24774e+02    2.87400e+01    5.97002e-06


DD  step 33264999  vol min/aver 0.727  load imb.: force  3.3%  pme mesh/force 0.576
           Step           Time
       33265000    66530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27435e+04    1.22567e+05    8.21666e+04    7.29000e+03   -2.31331e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56363e+04    7.35174e+05    1.13717e+06   -7.82710e+04   -9.43844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30642e+04   -7.32403e+06    1.49979e+06   -5.82424e+06    5.51962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09308e+02   -2.25091e+02    5.53529e+01    6.01169e-06


DD  step 33269999  vol min/aver 0.746  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       33270000    66540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29072e+04    1.23760e+05    8.19299e+04    7.50266e+03   -2.26917e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51935e+04    7.35289e+05    1.13088e+06   -7.81952e+04   -9.42403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31881e+04   -7.31427e+06    1.50123e+06   -5.81304e+06    5.52136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09606e+02   -2.24656e+02   -6.01522e+01    5.99440e-06


DD  step 33274999  vol min/aver 0.735  load imb.: force  3.3%  pme mesh/force 0.567
           Step           Time
       33275000    66550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38669e+04    1.23318e+05    8.24231e+04    7.60729e+03   -2.29518e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55417e+04    7.34053e+05    1.13346e+06   -7.81558e+04   -9.42833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31928e+04   -7.31598e+06    1.50211e+06   -5.81386e+06    5.52304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09787e+02   -2.24430e+02   -4.45816e+01    5.99703e-06

Writing checkpoint, step 33276650 at Mon Jan 16 09:47:32 2023



DD  step 33279999  vol min/aver 0.727  load imb.: force  4.1%  pme mesh/force 0.588
           Step           Time
       33280000    66560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31419e+04    1.23473e+05    8.22190e+04    7.41108e+03   -2.31066e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54666e+04    7.35704e+05    1.14055e+06   -7.82356e+04   -9.43569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26209e+04   -7.31645e+06    1.50373e+06   -5.81271e+06    5.52467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10121e+02   -2.24888e+02    6.44925e+01    6.01668e-06


DD  step 33284999  vol min/aver 0.730  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       33285000    66570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38783e+04    1.23431e+05    8.23803e+04    7.36851e+03   -2.29715e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57608e+04    7.35534e+05    1.13437e+06   -7.81487e+04   -9.42514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34091e+04   -7.31013e+06    1.50269e+06   -5.80744e+06    5.52637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09906e+02   -2.24389e+02    4.51166e+00    5.99433e-06


DD  step 33289999  vol min/aver 0.731  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       33290000    66580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36997e+04    1.23842e+05    8.22477e+04    7.45637e+03   -2.30451e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55431e+04    7.34210e+05    1.13621e+06   -7.81857e+04   -9.42940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28891e+04   -7.31454e+06    1.50565e+06   -5.80889e+06    5.52802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10516e+02   -2.24601e+02    1.26797e+00    5.99679e-06


DD  step 33294999  vol min/aver 0.744  load imb.: force  3.4%  pme mesh/force 0.569
           Step           Time
       33295000    66590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32172e+04    1.22603e+05    8.24967e+04    7.27944e+03   -2.30161e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54473e+04    7.33636e+05    1.13791e+06   -7.81206e+04   -9.43121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32108e+04   -7.31655e+06    1.50273e+06   -5.81382e+06    5.52961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09914e+02   -2.24228e+02   -7.10910e+00    5.95702e-06


DD  step 33299999  vol min/aver 0.734  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       33300000    66600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31716e+04    1.22878e+05    8.23964e+04    7.24444e+03   -2.27879e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56616e+04    7.34830e+05    1.13241e+06   -7.81995e+04   -9.42491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26758e+04   -7.31462e+06    1.49958e+06   -5.81505e+06    5.53137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09264e+02   -2.24680e+02    8.96140e+00    5.99806e-06


DD  step 33304999  vol min/aver 0.715  load imb.: force  4.6%  pme mesh/force 0.594
           Step           Time
       33305000    66610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34695e+04    1.23264e+05    8.22825e+04    7.30545e+03   -2.31568e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57230e+04    7.34489e+05    1.13951e+06   -7.82298e+04   -9.43488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31916e+04   -7.31703e+06    1.50313e+06   -5.81390e+06    5.53308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09997e+02   -2.24854e+02    7.86879e+01    6.00520e-06


DD  step 33309999  vol min/aver 0.728  load imb.: force 26.4%  pme mesh/force 0.881
           Step           Time
       33310000    66620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34177e+04    1.22471e+05    8.18879e+04    7.34498e+03   -2.31061e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53705e+04    7.35218e+05    1.13467e+06   -7.81227e+04   -9.43550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30685e+04   -7.32329e+06    1.50519e+06   -5.81809e+06    5.53465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10422e+02   -2.24240e+02   -6.63871e+01    6.07070e-06


DD  step 33314999  vol min/aver 0.746  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       33315000    66630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33077e+04    1.23763e+05    8.24537e+04    7.46801e+03   -2.33045e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55057e+04    7.34704e+05    1.13466e+06   -7.81339e+04   -9.42927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34153e+04   -7.31544e+06    1.50744e+06   -5.80799e+06    5.53635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10887e+02   -2.24304e+02   -6.03486e+01    5.96535e-06


DD  step 33319999  vol min/aver 0.734  load imb.: force  4.3%  pme mesh/force 0.567
           Step           Time
       33320000    66640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36631e+04    1.23721e+05    8.28081e+04    7.40189e+03   -2.31791e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56199e+04    7.34318e+05    1.14116e+06   -7.82553e+04   -9.44060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35740e+04   -7.31977e+06    1.50453e+06   -5.81524e+06    5.53814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10286e+02   -2.25001e+02    8.14653e+01    6.05564e-06


DD  step 33324999  vol min/aver 0.724  load imb.: force  3.2%  pme mesh/force 0.557
           Step           Time
       33325000    66650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30719e+04    1.23004e+05    8.24996e+04    7.61241e+03   -2.32092e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55967e+04    7.34307e+05    1.13717e+06   -7.82708e+04   -9.43603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28718e+04   -7.32138e+06    1.49869e+06   -5.82269e+06    5.53969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09081e+02   -2.25090e+02   -1.40830e+01    5.91416e-06


DD  step 33329999  vol min/aver 0.730  load imb.: force  3.4%  pme mesh/force 0.579
           Step           Time
       33330000    66660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33919e+04    1.23055e+05    8.25978e+04    7.41265e+03   -2.32396e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56896e+04    7.35392e+05    1.13620e+06   -7.81713e+04   -9.43387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29442e+04   -7.31860e+06    1.50464e+06   -5.81396e+06    5.54142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10308e+02   -2.24518e+02   -1.03105e+01    5.95639e-06


DD  step 33334999  vol min/aver 0.719  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       33335000    66670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32584e+04    1.23367e+05    8.20928e+04    7.21898e+03   -2.31608e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52534e+04    7.34679e+05    1.13563e+06   -7.82028e+04   -9.43212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30791e+04   -7.31891e+06    1.50198e+06   -5.81694e+06    5.54324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09759e+02   -2.24699e+02   -2.18018e-01    5.93911e-06


DD  step 33339999  vol min/aver 0.717  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       33340000    66680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37998e+04    1.23628e+05    8.22888e+04    7.36451e+03   -2.33188e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52620e+04    7.33408e+05    1.13470e+06   -7.82149e+04   -9.42861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29148e+04   -7.31677e+06    1.50802e+06   -5.80875e+06    5.54480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11006e+02   -2.24769e+02   -9.51329e+00    6.01153e-06


DD  step 33344999  vol min/aver 0.739  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       33345000    66690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31217e+04    1.23050e+05    8.24068e+04    7.47082e+03   -2.31440e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56798e+04    7.34672e+05    1.14076e+06   -7.83218e+04   -9.43974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29740e+04   -7.32107e+06    1.49872e+06   -5.82235e+06    5.54658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09087e+02   -2.25383e+02    7.87820e+01    5.99212e-06


DD  step 33349999  vol min/aver 0.734  load imb.: force  4.3%  pme mesh/force 0.580
           Step           Time
       33350000    66700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37293e+04    1.23396e+05    8.20865e+04    7.40571e+03   -2.31650e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58186e+04    7.33950e+05    1.13301e+06   -7.80979e+04   -9.42670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30088e+04   -7.31556e+06    1.50459e+06   -5.81097e+06    5.54831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10298e+02   -2.24097e+02   -1.32454e+01    6.06106e-06


DD  step 33354999  vol min/aver 0.748  load imb.: force  4.0%  pme mesh/force 0.573
           Step           Time
       33355000    66710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39254e+04    1.23020e+05    8.22037e+04    7.36028e+03   -2.29295e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54382e+04    7.33193e+05    1.13462e+06   -7.81035e+04   -9.42642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25712e+04   -7.31512e+06    1.50377e+06   -5.81135e+06    5.54999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10129e+02   -2.24130e+02   -4.86775e+01    6.01775e-06


DD  step 33359999  vol min/aver 0.723  load imb.: force  3.1%  pme mesh/force 0.550
           Step           Time
       33360000    66720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29517e+04    1.23177e+05    8.23952e+04    7.39455e+03   -2.32129e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57622e+04    7.33262e+05    1.13370e+06   -7.81491e+04   -9.42452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28356e+04   -7.31440e+06    1.50169e+06   -5.81272e+06    5.55161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09699e+02   -2.24391e+02    3.40938e+01    5.96927e-06


DD  step 33364999  vol min/aver 0.723  load imb.: force  3.2%  pme mesh/force 0.561
           Step           Time
       33365000    66730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34068e+04    1.23195e+05    8.24111e+04    7.27239e+03   -2.32645e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52256e+04    7.33765e+05    1.13702e+06   -7.82219e+04   -9.42973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28345e+04   -7.31609e+06    1.50266e+06   -5.81343e+06    5.55337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09900e+02   -2.24809e+02    1.21589e+01    5.98747e-06


DD  step 33369999  vol min/aver 0.739  load imb.: force  3.2%  pme mesh/force 0.599
           Step           Time
       33370000    66740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32191e+04    1.23494e+05    8.24690e+04    7.37441e+03   -2.31268e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55829e+04    7.33325e+05    1.13921e+06   -7.81849e+04   -9.43222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30627e+04   -7.31580e+06    1.50051e+06   -5.81529e+06    5.55510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09456e+02   -2.24596e+02    3.25609e+01    5.97564e-06


DD  step 33374999  vol min/aver 0.721  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       33375000    66750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35303e+04    1.23694e+05    8.25113e+04    7.61476e+03   -2.28996e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53542e+04    7.33302e+05    1.14104e+06   -7.81885e+04   -9.43619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31662e+04   -7.31707e+06    1.50478e+06   -5.81229e+06    5.55671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10337e+02   -2.24617e+02    7.50137e+01    5.99639e-06


DD  step 33379999  vol min/aver 0.707  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       33380000    66760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35427e+04    1.22602e+05    8.21297e+04    7.43094e+03   -2.26427e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54817e+04    7.32984e+05    1.13532e+06   -7.80806e+04   -9.42845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29527e+04   -7.31673e+06    1.50285e+06   -5.81388e+06    5.55830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09939e+02   -2.23999e+02   -4.13450e+01    6.01896e-06


DD  step 33384999  vol min/aver 0.759  load imb.: force  2.6%  pme mesh/force 0.550
           Step           Time
       33385000    66770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27149e+04    1.23437e+05    8.24057e+04    7.07588e+03   -2.30189e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57318e+04    7.34632e+05    1.13559e+06   -7.82340e+04   -9.43222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29311e+04   -7.31896e+06    1.50102e+06   -5.81794e+06    5.56006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09561e+02   -2.24878e+02    3.41949e+01    5.99742e-06


DD  step 33389999  vol min/aver 0.728  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       33390000    66780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31067e+04    1.22944e+05    8.18291e+04    7.44715e+03   -2.31938e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52776e+04    7.33286e+05    1.13987e+06   -7.81271e+04   -9.43399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32113e+04   -7.31834e+06    1.49985e+06   -5.81848e+06    5.56182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09321e+02   -2.24265e+02    5.11292e+00    6.04919e-06


DD  step 33394999  vol min/aver 0.723  load imb.: force  2.5%  pme mesh/force 0.551
           Step           Time
       33395000    66790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35197e+04    1.23170e+05    8.18910e+04    7.35594e+03   -2.30837e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56972e+04    7.33424e+05    1.13221e+06   -7.81976e+04   -9.42955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28411e+04   -7.32073e+06    1.50372e+06   -5.81700e+06    5.56342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10119e+02   -2.24670e+02   -6.77266e+01    6.02680e-06


DD  step 33399999  vol min/aver 0.750  load imb.: force  4.3%  pme mesh/force 0.572
           Step           Time
       33400000    66800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35534e+04    1.23694e+05    8.24200e+04    7.53787e+03   -2.33572e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54788e+04    7.33582e+05    1.13694e+06   -7.81762e+04   -9.43197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26929e+04   -7.31760e+06    1.50098e+06   -5.81662e+06    5.56516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09553e+02   -2.24547e+02   -2.65863e+01    6.00685e-06


DD  step 33404999  vol min/aver 0.732  load imb.: force  3.4%  pme mesh/force 0.570
           Step           Time
       33405000    66810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37148e+04    1.23184e+05    8.20819e+04    7.45786e+03   -2.31978e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53366e+04    7.33105e+05    1.13677e+06   -7.80874e+04   -9.42615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32888e+04   -7.31250e+06    1.49687e+06   -5.81563e+06    5.56688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08705e+02   -2.24037e+02   -2.60304e+01    6.03603e-06


DD  step 33409999  vol min/aver 0.745  load imb.: force  3.5%  pme mesh/force 0.560
           Step           Time
       33410000    66820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33588e+04    1.23532e+05    8.18667e+04    7.22787e+03   -2.29713e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56007e+04    7.32541e+05    1.13366e+06   -7.81290e+04   -9.42837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30879e+04   -7.31860e+06    1.50088e+06   -5.81771e+06    5.56851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09534e+02   -2.24276e+02   -3.82547e+01    5.99869e-06

Writing checkpoint, step 33412350 at Mon Jan 16 10:02:32 2023



DD  step 33414999  vol min/aver 0.717  load imb.: force  3.1%  pme mesh/force 0.567
           Step           Time
       33415000    66830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37227e+04    1.22906e+05    8.26447e+04    7.44797e+03   -2.31835e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56476e+04    7.33827e+05    1.13481e+06   -7.82327e+04   -9.42584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30151e+04   -7.31324e+06    1.50267e+06   -5.81057e+06    5.57022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09902e+02   -2.24871e+02   -1.48193e+00    6.03663e-06


DD  step 33419999  vol min/aver 0.720  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       33420000    66840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35603e+04    1.23307e+05    8.21099e+04    7.18079e+03   -2.33145e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57275e+04    7.33340e+05    1.13332e+06   -7.82750e+04   -9.43325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27918e+04   -7.32350e+06    1.50421e+06   -5.81929e+06    5.57182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10219e+02   -2.25114e+02   -3.02886e+01    5.98728e-06


DD  step 33424999  vol min/aver 0.726  load imb.: force  3.7%  pme mesh/force 0.553
           Step           Time
       33425000    66850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34364e+04    1.22197e+05    8.21096e+04    7.16780e+03   -2.31859e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55026e+04    7.34907e+05    1.13510e+06   -7.81609e+04   -9.43125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32805e+04   -7.31889e+06    1.49942e+06   -5.81948e+06    5.57353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09231e+02   -2.24459e+02   -4.32877e+01    5.97026e-06


DD  step 33429999  vol min/aver 0.714  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       33430000    66860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31616e+04    1.23064e+05    8.24926e+04    7.49693e+03   -2.31569e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55953e+04    7.32570e+05    1.13929e+06   -7.82829e+04   -9.43527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29531e+04   -7.32009e+06    1.50304e+06   -5.81705e+06    5.57534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09979e+02   -2.25159e+02    2.65166e+01    5.96929e-06


DD  step 33434999  vol min/aver 0.727  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       33435000    66870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35883e+04    1.23807e+05    8.27231e+04    7.72950e+03   -2.29065e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58389e+04    7.33466e+05    1.13643e+06   -7.81610e+04   -9.42846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29992e+04   -7.31295e+06    1.50358e+06   -5.80937e+06    5.57717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10089e+02   -2.24459e+02    1.33040e+01    6.02692e-06


DD  step 33439999  vol min/aver 0.726  load imb.: force  3.0%  pme mesh/force 0.553
           Step           Time
       33440000    66880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41109e+04    1.23042e+05    8.27714e+04    7.26382e+03   -2.31448e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53925e+04    7.33729e+05    1.13757e+06   -7.81354e+04   -9.42758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31258e+04   -7.31185e+06    1.50312e+06   -5.80873e+06    5.57875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09995e+02   -2.24313e+02    2.13472e+00    6.03932e-06


DD  step 33444999  vol min/aver 0.745  load imb.: force  4.1%  pme mesh/force 0.562
           Step           Time
       33445000    66890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31534e+04    1.23912e+05    8.26470e+04    7.39728e+03   -2.31144e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54165e+04    7.32672e+05    1.13485e+06   -7.82109e+04   -9.43028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32315e+04   -7.31832e+06    1.50483e+06   -5.81348e+06    5.58033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10348e+02   -2.24746e+02   -2.28272e+01    6.00935e-06


DD  step 33449999  vol min/aver 0.742  load imb.: force  3.2%  pme mesh/force 0.554
           Step           Time
       33450000    66900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32335e+04    1.24253e+05    8.24062e+04    7.51197e+03   -2.30782e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53546e+04    7.32759e+05    1.13646e+06   -7.81729e+04   -9.42818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30251e+04   -7.31442e+06    1.50619e+06   -5.80823e+06    5.58205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10628e+02   -2.24528e+02   -2.33192e+01    6.00785e-06


DD  step 33454999  vol min/aver 0.735  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       33455000    66910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31142e+04    1.22938e+05    8.21657e+04    7.40362e+03   -2.28592e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55464e+04    7.34095e+05    1.13738e+06   -7.81607e+04   -9.42851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30578e+04   -7.31383e+06    1.50254e+06   -5.81128e+06    5.58372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09876e+02   -2.24458e+02    4.41370e+01    6.04071e-06


DD  step 33459999  vol min/aver 0.735  load imb.: force  2.8%  pme mesh/force 0.542
           Step           Time
       33460000    66920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27636e+04    1.24036e+05    8.19696e+04    7.31269e+03   -2.30893e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56437e+04    7.33190e+05    1.13564e+06   -7.81892e+04   -9.43181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30016e+04   -7.31953e+06    1.50159e+06   -5.81795e+06    5.58552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09678e+02   -2.24621e+02    1.85388e+00    5.99891e-06


DD  step 33464999  vol min/aver 0.752  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       33465000    66930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32083e+04    1.22684e+05    8.26991e+04    7.15865e+03   -2.32644e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58169e+04    7.34577e+05    1.13523e+06   -7.82015e+04   -9.42958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29579e+04   -7.31671e+06    1.50450e+06   -5.81221e+06    5.58709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10280e+02   -2.24692e+02    3.00883e+01    6.00345e-06


DD  step 33469999  vol min/aver 0.722  load imb.: force  2.8%  pme mesh/force 0.548
           Step           Time
       33470000    66940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35485e+04    1.23006e+05    8.28673e+04    7.57271e+03   -2.33574e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54725e+04    7.33870e+05    1.13091e+06   -7.81777e+04   -9.42454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31702e+04   -7.31567e+06    1.50555e+06   -5.81012e+06    5.58876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10496e+02   -2.24555e+02   -2.69414e+01    6.01661e-06


DD  step 33474999  vol min/aver 0.727  load imb.: force  2.3%  pme mesh/force 0.550
           Step           Time
       33475000    66950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31436e+04    1.23002e+05    8.22882e+04    7.30638e+03   -2.32996e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54112e+04    7.34042e+05    1.13683e+06   -7.81439e+04   -9.43369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31335e+04   -7.31998e+06    1.50107e+06   -5.81890e+06    5.59046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09573e+02   -2.24362e+02   -1.19278e+00    5.97420e-06


DD  step 33479999  vol min/aver 0.737  load imb.: force  3.4%  pme mesh/force 0.560
           Step           Time
       33480000    66960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34017e+04    1.23742e+05    8.23504e+04    7.45232e+03   -2.34068e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58403e+04    7.33402e+05    1.13659e+06   -7.81879e+04   -9.42998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31125e+04   -7.31568e+06    1.50663e+06   -5.80905e+06    5.59226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10718e+02   -2.24614e+02    3.49102e+01    5.95382e-06


DD  step 33484999  vol min/aver 0.734  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       33485000    66970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35508e+04    1.23292e+05    8.20923e+04    7.82441e+03   -2.33040e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55994e+04    7.34854e+05    1.13792e+06   -7.82261e+04   -9.43778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30525e+04   -7.32113e+06    1.50425e+06   -5.81688e+06    5.59394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10227e+02   -2.24833e+02    9.24530e-02    5.99156e-06


DD  step 33489999  vol min/aver 0.721  load imb.: force  4.2%  pme mesh/force 0.572
           Step           Time
       33490000    66980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34232e+04    1.22245e+05    8.23001e+04    7.29784e+03   -2.30239e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55553e+04    7.35244e+05    1.13218e+06   -7.82089e+04   -9.42652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28693e+04   -7.31664e+06    1.50628e+06   -5.81036e+06    5.59543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10647e+02   -2.24734e+02   -1.85090e+01    6.00016e-06


DD  step 33494999  vol min/aver 0.717  load imb.: force  4.5%  pme mesh/force 0.588
           Step           Time
       33495000    66990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33008e+04    1.23157e+05    8.28286e+04    7.48140e+03   -2.33067e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56643e+04    7.35681e+05    1.13066e+06   -7.80173e+04   -9.42129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.36400e+04   -7.31020e+06    1.50378e+06   -5.80642e+06    5.59720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10131e+02   -2.23636e+02   -5.80833e+01    6.00598e-06


DD  step 33499999  vol min/aver 0.738  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       33500000    67000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38854e+04    1.23829e+05    8.24746e+04    7.31891e+03   -2.30018e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55499e+04    7.32718e+05    1.13515e+06   -7.81023e+04   -9.42560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28524e+04   -7.31293e+06    1.50345e+06   -5.80948e+06    5.59904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10062e+02   -2.24123e+02   -1.71781e+01    5.96169e-06


DD  step 33504999  vol min/aver 0.738  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       33505000    67010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31496e+04    1.23486e+05    8.22227e+04    7.32105e+03   -2.32846e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53839e+04    7.34234e+05    1.13398e+06   -7.81615e+04   -9.42276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30873e+04   -7.31134e+06    1.50470e+06   -5.80664e+06    5.60065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10320e+02   -2.24463e+02    8.22983e+00    5.97519e-06


DD  step 33509999  vol min/aver 0.752  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       33510000    67020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29931e+04    1.22828e+05    8.26363e+04    7.39165e+03   -2.30821e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57084e+04    7.34984e+05    1.13487e+06   -7.81701e+04   -9.43177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29744e+04   -7.31864e+06    1.50364e+06   -5.81500e+06    5.60236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10101e+02   -2.24512e+02   -8.28134e+00    6.00461e-06


DD  step 33514999  vol min/aver 0.749  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       33515000    67030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32387e+04    1.22989e+05    8.24433e+04    7.44979e+03   -2.30324e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55314e+04    7.34101e+05    1.13977e+06   -7.82054e+04   -9.43684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28271e+04   -7.31973e+06    1.50248e+06   -5.81725e+06    5.60392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09863e+02   -2.24714e+02    3.70230e+01    5.96819e-06


DD  step 33519999  vol min/aver 0.744  load imb.: force  2.8%  pme mesh/force 0.548
           Step           Time
       33520000    67040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31734e+04    1.22861e+05    8.23950e+04    7.32916e+03   -2.31027e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53083e+04    7.34705e+05    1.13531e+06   -7.81418e+04   -9.43659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29064e+04   -7.32384e+06    1.50477e+06   -5.81907e+06    5.60567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10336e+02   -2.24349e+02   -1.79037e+01    5.97449e-06


DD  step 33524999  vol min/aver 0.725  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       33525000    67050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34065e+04    1.22181e+05    8.18595e+04    7.44147e+03   -2.29694e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54748e+04    7.33558e+05    1.13901e+06   -7.81579e+04   -9.44152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29630e+04   -7.32675e+06    1.50043e+06   -5.82632e+06    5.60739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09441e+02   -2.24441e+02   -4.60715e+01    5.95872e-06


DD  step 33529999  vol min/aver 0.726  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       33530000    67060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29649e+04    1.23260e+05    8.23696e+04    7.59914e+03   -2.28895e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57050e+04    7.33891e+05    1.13800e+06   -7.81189e+04   -9.43407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34019e+04   -7.31788e+06    1.50480e+06   -5.81308e+06    5.60914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10342e+02   -2.24218e+02    4.73197e+01    6.00645e-06


DD  step 33534999  vol min/aver 0.720  load imb.: force  3.1%  pme mesh/force 0.556
           Step           Time
       33535000    67070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29830e+04    1.23039e+05    8.21881e+04    7.49398e+03   -2.27695e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55600e+04    7.33095e+05    1.13478e+06   -7.81591e+04   -9.43139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29887e+04   -7.32019e+06    1.50286e+06   -5.81733e+06    5.61069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09941e+02   -2.24449e+02   -3.89115e+01    5.93916e-06


DD  step 33539999  vol min/aver 0.732  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       33540000    67080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30448e+04    1.23343e+05    8.22456e+04    7.57063e+03   -2.28642e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55137e+04    7.34347e+05    1.13733e+06   -7.82247e+04   -9.43334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28272e+04   -7.31820e+06    1.50311e+06   -5.81510e+06    5.61253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09992e+02   -2.24825e+02    1.22522e+01    6.02770e-06


DD  step 33544999  vol min/aver 0.748  load imb.: force  2.3%  pme mesh/force 0.547
           Step           Time
       33545000    67090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32060e+04    1.23489e+05    8.27066e+04    7.54731e+03   -2.31201e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54241e+04    7.32860e+05    1.13533e+06   -7.81973e+04   -9.42797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26473e+04   -7.31608e+06    1.50095e+06   -5.81514e+06    5.61414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09546e+02   -2.24668e+02    2.37522e+01    6.03983e-06

Writing checkpoint, step 33547850 at Mon Jan 16 10:17:32 2023



DD  step 33549999  vol min/aver 0.730  load imb.: force  3.4%  pme mesh/force 0.556
           Step           Time
       33550000    67100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32434e+04    1.24099e+05    8.27713e+04    7.46648e+03   -2.32567e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53600e+04    7.33132e+05    1.13587e+06   -7.80486e+04   -9.42793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28627e+04   -7.31444e+06    1.50426e+06   -5.81018e+06    5.61583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10229e+02   -2.23815e+02   -1.27127e+01    5.99895e-06


DD  step 33554999  vol min/aver 0.737  load imb.: force  5.1%  pme mesh/force 0.607
           Step           Time
       33555000    67110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39063e+04    1.24031e+05    8.25429e+04    7.41729e+03   -2.28126e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55612e+04    7.34398e+05    1.13531e+06   -7.81567e+04   -9.42944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30136e+04   -7.31423e+06    1.50670e+06   -5.80753e+06    5.61747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10732e+02   -2.24435e+02    9.77399e+00    6.02678e-06


DD  step 33559999  vol min/aver 0.741  load imb.: force  3.0%  pme mesh/force 0.545
           Step           Time
       33560000    67120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36585e+04    1.24022e+05    8.24918e+04    7.21630e+03   -2.30459e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52877e+04    7.33677e+05    1.13900e+06   -7.81760e+04   -9.43338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29653e+04   -7.31628e+06    1.50385e+06   -5.81244e+06    5.61919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10144e+02   -2.24545e+02    2.18334e+01    6.02048e-06


DD  step 33564999  vol min/aver 0.752  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       33565000    67130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34956e+04    1.24097e+05    8.30006e+04    7.20581e+03   -2.29313e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53252e+04    7.33494e+05    1.13531e+06   -7.82020e+04   -9.42401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33020e+04   -7.30992e+06    1.50205e+06   -5.80786e+06    5.62086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09774e+02   -2.24695e+02    1.10224e+01    6.05919e-06


DD  step 33569999  vol min/aver 0.717  load imb.: force  3.2%  pme mesh/force 0.566
           Step           Time
       33570000    67140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34362e+04    1.23013e+05    8.22844e+04    7.55384e+03   -2.29326e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.50451e+04    7.34059e+05    1.13328e+06   -7.81613e+04   -9.42272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31578e+04   -7.31199e+06    1.50528e+06   -5.80671e+06    5.62245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10440e+02   -2.24461e+02   -4.05266e+01    5.95959e-06


DD  step 33574999  vol min/aver 0.716  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       33575000    67150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38565e+04    1.23606e+05    8.20552e+04    7.29005e+03   -2.25446e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55104e+04    7.33732e+05    1.13367e+06   -7.81574e+04   -9.42846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33187e+04   -7.31613e+06    1.50482e+06   -5.81131e+06    5.62420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10345e+02   -2.24439e+02   -3.26647e+01    6.00172e-06


DD  step 33579999  vol min/aver 0.705  load imb.: force  4.5%  pme mesh/force 0.583
           Step           Time
       33580000    67160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34978e+04    1.23524e+05    8.24590e+04    7.55994e+03   -2.31554e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53613e+04    7.33642e+05    1.13320e+06   -7.81609e+04   -9.42498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29864e+04   -7.31407e+06    1.50144e+06   -5.81263e+06    5.62586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09649e+02   -2.24459e+02   -1.92326e+01    5.92439e-06


DD  step 33584999  vol min/aver 0.741  load imb.: force  2.1%  pme mesh/force 0.550
           Step           Time
       33585000    67170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34627e+04    1.22491e+05    8.23469e+04    7.43768e+03   -2.31136e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53471e+04    7.34042e+05    1.13113e+06   -7.81892e+04   -9.42662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27989e+04   -7.31886e+06    1.50326e+06   -5.81560e+06    5.62743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10023e+02   -2.24621e+02   -5.21854e+01    6.03261e-06


DD  step 33589999  vol min/aver 0.746  load imb.: force  2.6%  pme mesh/force 0.551
           Step           Time
       33590000    67180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34128e+04    1.22745e+05    8.23085e+04    7.47842e+03   -2.26796e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58028e+04    7.34128e+05    1.13816e+06   -7.83171e+04   -9.43556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32413e+04   -7.31928e+06    1.50407e+06   -5.81521e+06    5.62923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10191e+02   -2.25356e+02    3.43858e+01    6.03792e-06


DD  step 33594999  vol min/aver 0.735  load imb.: force  3.4%  pme mesh/force 0.550
           Step           Time
       33595000    67190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37633e+04    1.23813e+05    8.19419e+04    7.43106e+03   -2.31837e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53896e+04    7.33514e+05    1.13743e+06   -7.81658e+04   -9.42869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30862e+04   -7.31367e+06    1.50580e+06   -5.80787e+06    5.63092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10546e+02   -2.24487e+02   -3.86810e+00    6.05911e-06


DD  step 33599999  vol min/aver 0.742  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       33600000    67200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32121e+04    1.23167e+05    8.21369e+04    7.44654e+03   -2.28825e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55471e+04    7.33675e+05    1.13576e+06   -7.82149e+04   -9.43499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30105e+04   -7.32214e+06    1.50221e+06   -5.81993e+06    5.63261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09807e+02   -2.24768e+02   -1.03201e+01    6.01238e-06


DD  step 33604999  vol min/aver 0.723  load imb.: force  3.3%  pme mesh/force 0.579
           Step           Time
       33605000    67210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33553e+04    1.23102e+05    8.22158e+04    7.48227e+03   -2.30830e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55087e+04    7.33585e+05    1.13643e+06   -7.82018e+04   -9.43099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33308e+04   -7.31726e+06    1.50295e+06   -5.81431e+06    5.63419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09960e+02   -2.24693e+02   -1.64009e+01    6.02097e-06


DD  step 33609999  vol min/aver 0.733  load imb.: force  3.5%  pme mesh/force 0.552
           Step           Time
       33610000    67220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36945e+04    1.23008e+05    8.26650e+04    7.38269e+03   -2.32647e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54611e+04    7.33145e+05    1.13664e+06   -7.81743e+04   -9.42835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30172e+04   -7.31477e+06    1.50805e+06   -5.80672e+06    5.63587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11012e+02   -2.24536e+02   -2.38450e+01    6.03823e-06


DD  step 33614999  vol min/aver 0.732  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       33615000    67230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33036e+04    1.23123e+05    8.25502e+04    7.36071e+03   -2.26978e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54925e+04    7.34226e+05    1.13619e+06   -7.81965e+04   -9.42958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25782e+04   -7.31566e+06    1.50682e+06   -5.80884e+06    5.63764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10757e+02   -2.24663e+02    1.88485e+01    6.07395e-06


DD  step 33619999  vol min/aver 0.718  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       33620000    67240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34333e+04    1.23739e+05    8.20511e+04    7.52794e+03   -2.30442e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55624e+04    7.33893e+05    1.13897e+06   -7.81874e+04   -9.43102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28146e+04   -7.31425e+06    1.50417e+06   -5.81008e+06    5.63936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10211e+02   -2.24611e+02    4.56377e+01    6.07738e-06


DD  step 33624999  vol min/aver 0.735  load imb.: force  3.0%  pme mesh/force 0.579
           Step           Time
       33625000    67250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36589e+04    1.24128e+05    8.23663e+04    7.39137e+03   -2.32230e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55040e+04    7.33124e+05    1.13423e+06   -7.80569e+04   -9.42165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33181e+04   -7.30921e+06    1.50563e+06   -5.80358e+06    5.64104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10513e+02   -2.23863e+02   -7.04045e+00    6.01040e-06


DD  step 33629999  vol min/aver 0.738  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       33630000    67260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33071e+04    1.22932e+05    8.20105e+04    7.35490e+03   -2.28010e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53627e+04    7.32936e+05    1.14027e+06   -7.81480e+04   -9.43844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32479e+04   -7.32197e+06    1.50215e+06   -5.81982e+06    5.64273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09796e+02   -2.24385e+02    1.42677e+00    6.07660e-06


DD  step 33634999  vol min/aver 0.737  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       33635000    67270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33714e+04    1.22768e+05    8.24560e+04    7.38655e+03   -2.29335e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55499e+04    7.34325e+05    1.13968e+06   -7.82353e+04   -9.43810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28418e+04   -7.32089e+06    1.50428e+06   -5.81662e+06    5.64440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10233e+02   -2.24886e+02    3.55853e+01    6.04313e-06


DD  step 33639999  vol min/aver 0.735  load imb.: force  2.8%  pme mesh/force 0.548
           Step           Time
       33640000    67280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31963e+04    1.22552e+05    8.23314e+04    7.30686e+03   -2.28479e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56505e+04    7.34058e+05    1.13367e+06   -7.81740e+04   -9.42866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33798e+04   -7.31754e+06    1.50298e+06   -5.81456e+06    5.64612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09967e+02   -2.24534e+02   -2.70209e+01    6.09012e-06


DD  step 33644999  vol min/aver 0.744  load imb.: force  3.2%  pme mesh/force 0.547
           Step           Time
       33645000    67290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30811e+04    1.22677e+05    8.22017e+04    7.46044e+03   -2.30661e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52977e+04    7.33512e+05    1.13827e+06   -7.82499e+04   -9.43352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29210e+04   -7.31941e+06    1.50070e+06   -5.81871e+06    5.64782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09495e+02   -2.24970e+02   -3.34958e+00    5.96044e-06


DD  step 33649999  vol min/aver 0.734  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       33650000    67300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32205e+04    1.23251e+05    8.24201e+04    7.47979e+03   -2.29124e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54104e+04    7.33483e+05    1.13662e+06   -7.80807e+04   -9.42691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28485e+04   -7.31317e+06    1.50152e+06   -5.81166e+06    5.64945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09664e+02   -2.23999e+02   -6.98091e+00    6.02645e-06


DD  step 33654999  vol min/aver 0.737  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       33655000    67310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32988e+04    1.23508e+05    8.22887e+04    7.26524e+03   -2.28864e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55512e+04    7.32367e+05    1.14278e+06   -7.82919e+04   -9.44142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28773e+04   -7.32267e+06    1.50457e+06   -5.81810e+06    5.65124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10293e+02   -2.25211e+02    5.54172e+01    5.99310e-06


DD  step 33659999  vol min/aver 0.740  load imb.: force  2.3%  pme mesh/force 0.549
           Step           Time
       33660000    67320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35370e+04    1.23411e+05    8.22395e+04    7.34295e+03   -2.30284e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53311e+04    7.33967e+05    1.13279e+06   -7.82381e+04   -9.43021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33325e+04   -7.31953e+06    1.50265e+06   -5.81687e+06    5.65292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09898e+02   -2.24902e+02   -2.26738e+01    5.96542e-06


DD  step 33664999  vol min/aver 0.751  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       33665000    67330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32922e+04    1.23906e+05    8.20825e+04    7.44923e+03   -2.30881e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56686e+04    7.34490e+05    1.13628e+06   -7.81707e+04   -9.42835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30544e+04   -7.31339e+06    1.50491e+06   -5.80849e+06    5.65460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10363e+02   -2.24515e+02    2.58967e+01    6.03727e-06


DD  step 33669999  vol min/aver 0.724  load imb.: force  3.2%  pme mesh/force 0.552
           Step           Time
       33670000    67340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29254e+04    1.23367e+05    8.24488e+04    7.45449e+03   -2.31642e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56528e+04    7.33923e+05    1.13680e+06   -7.81594e+04   -9.42907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34078e+04   -7.31441e+06    1.50756e+06   -5.80685e+06    5.65629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10910e+02   -2.24450e+02    4.25917e+01    6.04559e-06


DD  step 33674999  vol min/aver 0.742  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       33675000    67350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30744e+04    1.23806e+05    8.23178e+04    7.48138e+03   -2.28859e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55831e+04    7.34000e+05    1.13890e+06   -7.81916e+04   -9.43467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35513e+04   -7.31703e+06    1.50483e+06   -5.81221e+06    5.65792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10346e+02   -2.24635e+02    5.03538e+01    6.06031e-06


DD  step 33679999  vol min/aver 0.747  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       33680000    67360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34053e+04    1.22773e+05    8.23022e+04    7.33612e+03   -2.28963e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55103e+04    7.35232e+05    1.13834e+06   -7.81551e+04   -9.43531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26464e+04   -7.31882e+06    1.50113e+06   -5.81768e+06    5.65973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09585e+02   -2.24426e+02   -8.01212e+00    6.05934e-06

Writing checkpoint, step 33683800 at Mon Jan 16 10:32:32 2023



DD  step 33684999  vol min/aver 0.731  load imb.: force  3.3%  pme mesh/force 0.573
           Step           Time
       33685000    67370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31815e+04    1.24617e+05    8.26570e+04    7.37618e+03   -2.30201e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53649e+04    7.33724e+05    1.13374e+06   -7.81741e+04   -9.43142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30743e+04   -7.31887e+06    1.49788e+06   -5.82099e+06    5.66145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08915e+02   -2.24535e+02   -2.94419e+01    6.04065e-06


DD  step 33689999  vol min/aver 0.742  load imb.: force  3.2%  pme mesh/force 0.579
           Step           Time
       33690000    67380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29819e+04    1.22805e+05    8.22067e+04    7.40964e+03   -2.30786e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58310e+04    7.34453e+05    1.14151e+06   -7.82364e+04   -9.43745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28376e+04   -7.31873e+06    1.50324e+06   -5.81549e+06    5.66312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10020e+02   -2.24892e+02    4.55304e+01    6.01768e-06


DD  step 33694999  vol min/aver 0.724  load imb.: force  3.3%  pme mesh/force 0.551
           Step           Time
       33695000    67390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32552e+04    1.23471e+05    8.23831e+04    7.52049e+03   -2.30881e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56053e+04    7.33777e+05    1.13398e+06   -7.82257e+04   -9.42953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29906e+04   -7.31786e+06    1.50390e+06   -5.81396e+06    5.66479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10156e+02   -2.24831e+02    2.51477e+01    6.04564e-06


DD  step 33699999  vol min/aver 0.732  load imb.: force  3.2%  pme mesh/force 0.551
           Step           Time
       33700000    67400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31892e+04    1.22323e+05    8.23313e+04    7.38043e+03   -2.28557e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53537e+04    7.34291e+05    1.13090e+06   -7.81744e+04   -9.42740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28621e+04   -7.31980e+06    1.49973e+06   -5.82008e+06    5.66646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09295e+02   -2.24536e+02   -7.52506e+01    6.03008e-06


DD  step 33704999  vol min/aver 0.737  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       33705000    67410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36297e+04    1.23394e+05    8.22035e+04    7.55306e+03   -2.30057e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55972e+04    7.34786e+05    1.13767e+06   -7.81707e+04   -9.42905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29763e+04   -7.31242e+06    1.50341e+06   -5.80901e+06    5.66816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10054e+02   -2.24515e+02   -1.56673e+00    6.13008e-06


DD  step 33709999  vol min/aver 0.745  load imb.: force  2.5%  pme mesh/force 0.550
           Step           Time
       33710000    67420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39517e+04    1.23779e+05    8.23548e+04    7.58674e+03   -2.30349e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56741e+04    7.33018e+05    1.13678e+06   -7.82208e+04   -9.42948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29191e+04   -7.31468e+06    1.50252e+06   -5.81216e+06    5.66990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09871e+02   -2.24803e+02    2.92730e+01    5.99733e-06


DD  step 33714999  vol min/aver 0.726  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       33715000    67430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34974e+04    1.23558e+05    8.21222e+04    7.57777e+03   -2.27708e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53814e+04    7.33881e+05    1.13553e+06   -7.81499e+04   -9.42990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31366e+04   -7.31613e+06    1.50388e+06   -5.81225e+06    5.67148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10152e+02   -2.24396e+02   -2.39304e+01    6.00252e-06


DD  step 33719999  vol min/aver 0.738  load imb.: force  2.6%  pme mesh/force 0.576
           Step           Time
       33720000    67440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32576e+04    1.21946e+05    8.23994e+04    7.43483e+03   -2.30396e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53495e+04    7.35567e+05    1.13281e+06   -7.81804e+04   -9.42566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29346e+04   -7.31519e+06    1.49953e+06   -5.81566e+06    5.67324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09253e+02   -2.24571e+02   -2.82220e+01    6.00254e-06


DD  step 33724999  vol min/aver 0.744  load imb.: force  3.2%  pme mesh/force 0.578
           Step           Time
       33725000    67450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33852e+04    1.23420e+05    8.22274e+04    7.55617e+03   -2.26089e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53290e+04    7.34686e+05    1.13501e+06   -7.81740e+04   -9.42670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32795e+04   -7.31259e+06    1.50316e+06   -5.80943e+06    5.67491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10004e+02   -2.24534e+02    3.34969e+00    6.05525e-06


DD  step 33729999  vol min/aver 0.745  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       33730000    67460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31941e+04    1.23662e+05    8.19261e+04    7.33720e+03   -2.29137e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53981e+04    7.32971e+05    1.14161e+06   -7.82571e+04   -9.43650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30734e+04   -7.31850e+06    1.50229e+06   -5.81622e+06    5.67662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09823e+02   -2.25011e+02    7.42354e+01    5.98756e-06


DD  step 33734999  vol min/aver 0.750  load imb.: force  3.3%  pme mesh/force 0.567
           Step           Time
       33735000    67470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37159e+04    1.22946e+05    8.21370e+04    7.42867e+03   -2.28389e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56155e+04    7.32672e+05    1.13210e+06   -7.81743e+04   -9.42652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30725e+04   -7.31784e+06    1.50299e+06   -5.81486e+06    5.67836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09968e+02   -2.24536e+02   -2.23384e+01    6.05662e-06


DD  step 33739999  vol min/aver 0.732  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       33740000    67480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35929e+04    1.23788e+05    8.26943e+04    7.41662e+03   -2.28002e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51509e+04    7.33128e+05    1.13756e+06   -7.81692e+04   -9.43234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31388e+04   -7.31683e+06    1.50866e+06   -5.80817e+06    5.68001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11137e+02   -2.24507e+02    1.06650e+00    6.07468e-06


DD  step 33744999  vol min/aver 0.719  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       33745000    67490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34206e+04    1.23396e+05    8.21231e+04    7.51776e+03   -2.31312e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56695e+04    7.34924e+05    1.13212e+06   -7.82075e+04   -9.42697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32708e+04   -7.31587e+06    1.50661e+06   -5.80926e+06    5.68175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10714e+02   -2.24726e+02   -2.84126e+01    6.03510e-06


DD  step 33749999  vol min/aver 0.733  load imb.: force  3.6%  pme mesh/force 0.576
           Step           Time
       33750000    67500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32113e+04    1.23370e+05    8.22670e+04    7.41436e+03   -2.30100e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55005e+04    7.32975e+05    1.13748e+06   -7.83218e+04   -9.43273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27231e+04   -7.31912e+06    1.50358e+06   -5.81554e+06    5.68340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10089e+02   -2.25383e+02    4.93004e+01    6.06650e-06


DD  step 33754999  vol min/aver 0.741  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       33755000    67510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35658e+04    1.22375e+05    8.21711e+04    7.36708e+03   -2.28266e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56418e+04    7.34204e+05    1.13554e+06   -7.82011e+04   -9.43135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32482e+04   -7.31827e+06    1.50015e+06   -5.81812e+06    5.68515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09382e+02   -2.24690e+02   -3.30723e+01    6.02339e-06


DD  step 33759999  vol min/aver 0.725  load imb.: force  3.2%  pme mesh/force 0.554
           Step           Time
       33760000    67520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33320e+04    1.23576e+05    8.15290e+04    7.22959e+03   -2.29034e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52074e+04    7.32576e+05    1.13953e+06   -7.81462e+04   -9.43192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33719e+04   -7.31662e+06    1.50128e+06   -5.81534e+06    5.68677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09614e+02   -2.24374e+02    5.83392e+00    5.96799e-06


DD  step 33764999  vol min/aver 0.727  load imb.: force  3.5%  pme mesh/force 0.539
           Step           Time
       33765000    67530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34550e+04    1.22875e+05    8.21143e+04    7.45721e+03   -2.29285e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55067e+04    7.33738e+05    1.13035e+06   -7.81848e+04   -9.42531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32328e+04   -7.31770e+06    1.50202e+06   -5.81568e+06    5.68848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09768e+02   -2.24596e+02   -6.14284e+01    6.01652e-06


DD  step 33769999  vol min/aver 0.738  load imb.: force  3.3%  pme mesh/force 0.561
           Step           Time
       33770000    67540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33207e+04    1.23786e+05    8.23149e+04    7.50775e+03   -2.29747e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54882e+04    7.34371e+05    1.13241e+06   -7.82068e+04   -9.43097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26842e+04   -7.32027e+06    1.50316e+06   -5.81711e+06    5.69022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10003e+02   -2.24722e+02   -3.29854e+01    6.01302e-06


DD  step 33774999  vol min/aver 0.740  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       33775000    67550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32467e+04    1.22496e+05    8.24569e+04    7.31704e+03   -2.31524e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55687e+04    7.33334e+05    1.13712e+06   -7.82128e+04   -9.43552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30654e+04   -7.32228e+06    1.50035e+06   -5.82194e+06    5.69178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09423e+02   -2.24757e+02    3.31692e+01    5.99694e-06


DD  step 33779999  vol min/aver 0.735  load imb.: force  2.9%  pme mesh/force 0.543
           Step           Time
       33780000    67560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31256e+04    1.23902e+05    8.21580e+04    7.27687e+03   -2.28769e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55237e+04    7.33560e+05    1.13600e+06   -7.82259e+04   -9.42751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32215e+04   -7.31384e+06    1.50465e+06   -5.80920e+06    5.69354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10310e+02   -2.24832e+02    3.82526e+01    6.00787e-06


DD  step 33784999  vol min/aver 0.735  load imb.: force  2.6%  pme mesh/force 0.549
           Step           Time
       33785000    67570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31188e+04    1.24072e+05    8.25497e+04    7.46978e+03   -2.31240e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55430e+04    7.34002e+05    1.13462e+06   -7.82002e+04   -9.42623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32091e+04   -7.31296e+06    1.50663e+06   -5.80633e+06    5.69519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10719e+02   -2.24684e+02    1.13776e+01    6.06337e-06


DD  step 33789999  vol min/aver 0.747  load imb.: force  2.8%  pme mesh/force 0.549
           Step           Time
       33790000    67580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38335e+04    1.22320e+05    8.25625e+04    7.36268e+03   -2.29692e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57536e+04    7.34069e+05    1.13759e+06   -7.82125e+04   -9.43472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30432e+04   -7.31937e+06    1.50285e+06   -5.81652e+06    5.69688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09940e+02   -2.24755e+02    6.19856e+00    6.04458e-06


DD  step 33794999  vol min/aver 0.746  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       33795000    67590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31200e+04    1.22918e+05    8.23310e+04    7.36599e+03   -2.30513e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56468e+04    7.33125e+05    1.13550e+06   -7.82015e+04   -9.42622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32024e+04   -7.31426e+06    1.50312e+06   -5.81114e+06    5.69850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09995e+02   -2.24692e+02    5.28934e+01    5.96454e-06


DD  step 33799999  vol min/aver 0.726  load imb.: force  3.5%  pme mesh/force 0.569
           Step           Time
       33800000    67600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37880e+04    1.22714e+05    8.22853e+04    7.49856e+03   -2.31241e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57302e+04    7.33920e+05    1.13224e+06   -7.82522e+04   -9.42411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30772e+04   -7.31423e+06    1.49960e+06   -5.81463e+06    5.70027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09269e+02   -2.24983e+02   -2.49413e+01    5.99698e-06


DD  step 33804999  vol min/aver 0.748  load imb.: force  2.9%  pme mesh/force 0.546
           Step           Time
       33805000    67610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31861e+04    1.22660e+05    8.26339e+04    7.41873e+03   -2.31382e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56957e+04    7.33800e+05    1.14360e+06   -7.82886e+04   -9.44427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29907e+04   -7.32371e+06    1.50481e+06   -5.81890e+06    5.70199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10343e+02   -2.25192e+02    9.18356e+01    5.98982e-06


DD  step 33809999  vol min/aver 0.750  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       33810000    67620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34173e+04    1.23293e+05    8.26082e+04    7.43745e+03   -2.31674e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54713e+04    7.34226e+05    1.13896e+06   -7.81900e+04   -9.43543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33098e+04   -7.31807e+06    1.50443e+06   -5.81364e+06    5.70364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10264e+02   -2.24626e+02    1.41243e+01    6.03295e-06


DD  step 33814999  vol min/aver 0.756  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       33815000    67630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32628e+04    1.23379e+05    8.22821e+04    7.21651e+03   -2.29326e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57645e+04    7.33964e+05    1.13659e+06   -7.81872e+04   -9.43427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31366e+04   -7.31980e+06    1.50208e+06   -5.81772e+06    5.70537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09780e+02   -2.24610e+02   -6.28465e+00    5.94902e-06

Writing checkpoint, step 33819800 at Mon Jan 16 10:47:32 2023



DD  step 33819999  vol min/aver 0.718  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       33820000    67640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31062e+04    1.22391e+05    8.21860e+04    7.39307e+03   -2.31781e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54898e+04    7.33263e+05    1.13674e+06   -7.81775e+04   -9.42836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31068e+04   -7.31604e+06    1.50377e+06   -5.81228e+06    5.70701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10128e+02   -2.24554e+02    4.09492e+00    5.99770e-06


DD  step 33824999  vol min/aver 0.742  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       33825000    67650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30391e+04    1.23627e+05    8.23033e+04    7.40395e+03   -2.32522e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57045e+04    7.34616e+05    1.14405e+06   -7.81908e+04   -9.44098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31580e+04   -7.31852e+06    1.50590e+06   -5.81262e+06    5.70867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10569e+02   -2.24631e+02    6.62695e+01    5.99861e-06


DD  step 33829999  vol min/aver 0.742  load imb.: force  2.4%  pme mesh/force 0.538
           Step           Time
       33830000    67660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36295e+04    1.23085e+05    8.23994e+04    7.48825e+03   -2.31303e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55842e+04    7.33486e+05    1.13936e+06   -7.82831e+04   -9.43737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31773e+04   -7.32057e+06    1.50145e+06   -5.81912e+06    5.71050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09650e+02   -2.25161e+02    3.54724e+01    6.04376e-06


DD  step 33834999  vol min/aver 0.749  load imb.: force  2.8%  pme mesh/force 0.549
           Step           Time
       33835000    67670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32250e+04    1.22727e+05    8.22600e+04    7.51854e+03   -2.29312e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57073e+04    7.33165e+05    1.13484e+06   -7.82084e+04   -9.42984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34132e+04   -7.31813e+06    1.50504e+06   -5.81309e+06    5.71205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10390e+02   -2.24731e+02   -4.45262e+00    5.98600e-06


DD  step 33839999  vol min/aver 0.742  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       33840000    67680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34041e+04    1.23231e+05    8.20874e+04    7.35884e+03   -2.27445e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58360e+04    7.35510e+05    1.14059e+06   -7.82595e+04   -9.44069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26978e+04   -7.32098e+06    1.50180e+06   -5.81917e+06    5.71395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09723e+02   -2.25025e+02    4.07660e+01    6.02646e-06


DD  step 33844999  vol min/aver 0.747  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       33845000    67690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27465e+04    1.23262e+05    8.19002e+04    7.37748e+03   -2.28862e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54273e+04    7.33717e+05    1.13924e+06   -7.81857e+04   -9.43757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26059e+04   -7.32236e+06    1.50210e+06   -5.82026e+06    5.71543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09785e+02   -2.24601e+02    1.41830e+01    6.00401e-06


DD  step 33849999  vol min/aver 0.731  load imb.: force 13.9%  pme mesh/force 0.752
           Step           Time
       33850000    67700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38198e+04    1.23075e+05    8.22945e+04    7.43693e+03   -2.30399e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53333e+04    7.34613e+05    1.13906e+06   -7.82185e+04   -9.43436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31235e+04   -7.31686e+06    1.50257e+06   -5.81430e+06    5.71723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09881e+02   -2.24789e+02    1.06233e+00    6.02547e-06


DD  step 33854999  vol min/aver 0.741  load imb.: force  3.1%  pme mesh/force 0.575
           Step           Time
       33855000    67710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30353e+04    1.23018e+05    8.24402e+04    7.29648e+03   -2.28895e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54946e+04    7.33560e+05    1.13502e+06   -7.81779e+04   -9.43232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30521e+04   -7.32047e+06    1.50166e+06   -5.81881e+06    5.71887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09693e+02   -2.24556e+02   -1.49365e+01    6.07700e-06


DD  step 33859999  vol min/aver 0.727  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       33860000    67720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32830e+04    1.23360e+05    8.17330e+04    7.70563e+03   -2.33081e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55345e+04    7.33678e+05    1.13732e+06   -7.81825e+04   -9.43417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28106e+04   -7.32024e+06    1.49964e+06   -5.82060e+06    5.72058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09277e+02   -2.24583e+02   -1.61386e+01    5.99661e-06


DD  step 33864999  vol min/aver 0.730  load imb.: force  4.1%  pme mesh/force 0.561
           Step           Time
       33865000    67730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35087e+04    1.23115e+05    8.23863e+04    7.28479e+03   -2.30586e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52678e+04    7.35106e+05    1.13561e+06   -7.81355e+04   -9.42904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33283e+04   -7.31463e+06    1.50126e+06   -5.81337e+06    5.72223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09611e+02   -2.24313e+02   -5.92799e+00    6.06690e-06


DD  step 33869999  vol min/aver 0.725  load imb.: force  3.2%  pme mesh/force 0.566
           Step           Time
       33870000    67740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36222e+04    1.23600e+05    8.25068e+04    7.41246e+03   -2.31778e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53646e+04    7.33141e+05    1.13523e+06   -7.81697e+04   -9.43018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28774e+04   -7.31777e+06    1.50160e+06   -5.81618e+06    5.72389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09680e+02   -2.24510e+02   -5.69596e+01    5.98940e-06


DD  step 33874999  vol min/aver 0.710  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       33875000    67750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31879e+04    1.22408e+05    8.27247e+04    7.38097e+03   -2.29999e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56431e+04    7.33990e+05    1.14185e+06   -7.80827e+04   -9.43478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30579e+04   -7.31562e+06    1.50188e+06   -5.81373e+06    5.72564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09740e+02   -2.24011e+02    4.63611e+01    5.96137e-06


DD  step 33879999  vol min/aver 0.721  load imb.: force  2.1%  pme mesh/force 0.547
           Step           Time
       33880000    67760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35060e+04    1.23898e+05    8.25727e+04    7.51927e+03   -2.34396e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55036e+04    7.33050e+05    1.13297e+06   -7.81594e+04   -9.42016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29201e+04   -7.30982e+06    1.50144e+06   -5.80838e+06    5.72738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09648e+02   -2.24450e+02    2.38634e+01    5.95939e-06


DD  step 33884999  vol min/aver 0.723  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       33885000    67770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39397e+04    1.22837e+05    8.22447e+04    7.40557e+03   -2.31329e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54449e+04    7.34056e+05    1.13797e+06   -7.82316e+04   -9.43371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33227e+04   -7.31786e+06    1.50048e+06   -5.81738e+06    5.72907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09450e+02   -2.24864e+02   -7.70737e-01    5.99361e-06


DD  step 33889999  vol min/aver 0.744  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       33890000    67780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29372e+04    1.24463e+05    8.23015e+04    7.40026e+03   -2.30702e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54888e+04    7.34662e+05    1.13403e+06   -7.82382e+04   -9.42950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32465e+04   -7.31627e+06    1.50245e+06   -5.81382e+06    5.73069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09857e+02   -2.24903e+02   -1.03405e+01    6.01567e-06


DD  step 33894999  vol min/aver 0.744  load imb.: force  4.0%  pme mesh/force 0.576
           Step           Time
       33895000    67790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32496e+04    1.22669e+05    8.24884e+04    7.72830e+03   -2.29268e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58896e+04    7.34795e+05    1.13469e+06   -7.80759e+04   -9.42893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27798e+04   -7.31564e+06    1.50364e+06   -5.81200e+06    5.73236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10102e+02   -2.23971e+02   -1.95242e+01    6.01359e-06


DD  step 33899999  vol min/aver 0.730  load imb.: force  3.5%  pme mesh/force 0.570
           Step           Time
       33900000    67800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38200e+04    1.23075e+05    8.25012e+04    7.22037e+03   -2.31870e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53417e+04    7.33615e+05    1.13985e+06   -7.80970e+04   -9.43018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31640e+04   -7.31288e+06    1.50513e+06   -5.80775e+06    5.73406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10410e+02   -2.24093e+02    2.34341e+01    5.97490e-06


DD  step 33904999  vol min/aver 0.737  load imb.: force  2.4%  pme mesh/force 0.551
           Step           Time
       33905000    67810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33223e+04    1.23281e+05    8.23383e+04    7.38500e+03   -2.29577e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54100e+04    7.33888e+05    1.13175e+06   -7.81902e+04   -9.42585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30570e+04   -7.31657e+06    1.50122e+06   -5.81535e+06    5.73586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09603e+02   -2.24627e+02   -2.52481e+01    5.96757e-06


DD  step 33909999  vol min/aver 0.718  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       33910000    67820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34839e+04    1.23612e+05    8.23929e+04    7.56951e+03   -2.31032e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52892e+04    7.33423e+05    1.13189e+06   -7.81343e+04   -9.42484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32480e+04   -7.31517e+06    1.50572e+06   -5.80945e+06    5.73748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10530e+02   -2.24306e+02   -5.85150e+01    5.94990e-06


DD  step 33914999  vol min/aver 0.728  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       33915000    67830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35403e+04    1.23231e+05    8.16229e+04    7.36019e+03   -2.29278e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54586e+04    7.33754e+05    1.13446e+06   -7.81874e+04   -9.43079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30315e+04   -7.31944e+06    1.50271e+06   -5.81673e+06    5.73922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09911e+02   -2.24611e+02    5.87599e+00    6.04414e-06


DD  step 33919999  vol min/aver 0.721  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       33920000    67840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40852e+04    1.23447e+05    8.26747e+04    7.72249e+03   -2.32140e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54177e+04    7.34370e+05    1.13938e+06   -7.81063e+04   -9.43480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31239e+04   -7.31589e+06    1.50607e+06   -5.80983e+06    5.74096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10602e+02   -2.24146e+02    7.32185e+00    5.98249e-06


DD  step 33924999  vol min/aver 0.714  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       33925000    67850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28590e+04    1.23557e+05    8.20926e+04    7.43405e+03   -2.27885e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55880e+04    7.33525e+05    1.13182e+06   -7.81753e+04   -9.42656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32992e+04   -7.31735e+06    1.49984e+06   -5.81752e+06    5.74269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09318e+02   -2.24541e+02   -3.89127e+01    5.95845e-06


DD  step 33929999  vol min/aver 0.746  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       33930000    67860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35091e+04    1.22808e+05    8.21960e+04    7.57214e+03   -2.28573e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51876e+04    7.34068e+05    1.13467e+06   -7.82763e+04   -9.43024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29439e+04   -7.31842e+06    1.50342e+06   -5.81501e+06    5.74434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10056e+02   -2.25121e+02   -4.92457e+01    5.99509e-06


DD  step 33934999  vol min/aver 0.708  load imb.: force  2.8%  pme mesh/force 0.550
           Step           Time
       33935000    67870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35601e+04    1.22731e+05    8.18862e+04    7.42690e+03   -2.30110e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53421e+04    7.32965e+05    1.13578e+06   -7.82204e+04   -9.42941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28441e+04   -7.31811e+06    1.50309e+06   -5.81502e+06    5.74598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09988e+02   -2.24800e+02   -2.08633e+01    5.96283e-06


DD  step 33939999  vol min/aver 0.705  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       33940000    67880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37700e+04    1.22526e+05    8.20267e+04    7.31971e+03   -2.28895e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57263e+04    7.33472e+05    1.13527e+06   -7.82032e+04   -9.43171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31583e+04   -7.31953e+06    1.50387e+06   -5.81566e+06    5.74770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10150e+02   -2.24702e+02   -2.47289e+01    6.01907e-06


DD  step 33944999  vol min/aver 0.739  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       33945000    67890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40868e+04    1.22744e+05    8.26801e+04    7.28140e+03   -2.32404e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55639e+04    7.33522e+05    1.13703e+06   -7.82039e+04   -9.43177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29951e+04   -7.31732e+06    1.49812e+06   -5.81919e+06    5.74943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08964e+02   -2.24705e+02   -9.45068e-01    5.98866e-06


DD  step 33949999  vol min/aver 0.730  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       33950000    67900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28521e+04    1.22986e+05    8.24520e+04    7.43900e+03   -2.29645e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52840e+04    7.33835e+05    1.13426e+06   -7.81841e+04   -9.43128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30693e+04   -7.32025e+06    1.50019e+06   -5.82006e+06    5.75103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09391e+02   -2.24592e+02   -3.83359e+01    5.96239e-06


DD  step 33954999  vol min/aver 0.720  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       33955000    67910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32493e+04    1.23861e+05    8.22157e+04    7.53154e+03   -2.31010e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56346e+04    7.34000e+05    1.13460e+06   -7.82010e+04   -9.42517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27896e+04   -7.31260e+06    1.50488e+06   -5.80772e+06    5.75280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10357e+02   -2.24689e+02    3.34564e+01    6.00990e-06

Writing checkpoint, step 33955750 at Mon Jan 16 11:02:32 2023



DD  step 33959999  vol min/aver 0.730  load imb.: force  3.0%  pme mesh/force 0.552
           Step           Time
       33960000    67920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36176e+04    1.23945e+05    8.24284e+04    7.37995e+03   -2.29880e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52605e+04    7.33292e+05    1.14188e+06   -7.82502e+04   -9.44023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32382e+04   -7.32043e+06    1.50402e+06   -5.81640e+06    5.75452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10181e+02   -2.24971e+02    3.28220e+01    5.99158e-06


DD  step 33964999  vol min/aver 0.725  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       33965000    67930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27320e+04    1.22941e+05    8.20075e+04    7.60476e+03   -2.32490e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57837e+04    7.35090e+05    1.13431e+06   -7.81323e+04   -9.43099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29303e+04   -7.31897e+06    1.50287e+06   -5.81610e+06    5.75621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09943e+02   -2.24295e+02   -1.47538e+01    6.01769e-06


DD  step 33969999  vol min/aver 0.744  load imb.: force  3.5%  pme mesh/force 0.575
           Step           Time
       33970000    67940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39947e+04    1.23057e+05    8.23917e+04    7.43369e+03   -2.30142e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52166e+04    7.34404e+05    1.13375e+06   -7.82983e+04   -9.42950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30235e+04   -7.31753e+06    1.50180e+06   -5.81573e+06    5.75787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09723e+02   -2.25248e+02   -6.22612e+01    5.98971e-06


DD  step 33974999  vol min/aver 0.716  load imb.: force  5.8%  pme mesh/force 0.596
           Step           Time
       33975000    67950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37517e+04    1.22368e+05    8.22907e+04    7.44591e+03   -2.30929e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57285e+04    7.35298e+05    1.13700e+06   -7.82218e+04   -9.42935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27380e+04   -7.31404e+06    1.50612e+06   -5.80792e+06    5.75945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10614e+02   -2.24809e+02    5.14246e+01    5.90647e-06


DD  step 33979999  vol min/aver 0.732  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       33980000    67960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36072e+04    1.24340e+05    8.17540e+04    7.32626e+03   -2.31970e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54408e+04    7.33969e+05    1.13578e+06   -7.82067e+04   -9.43435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30014e+04   -7.32054e+06    1.50434e+06   -5.81619e+06    5.76128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10247e+02   -2.24722e+02   -2.18637e+01    5.98286e-06


DD  step 33984999  vol min/aver 0.723  load imb.: force  2.5%  pme mesh/force 0.548
           Step           Time
       33985000    67970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37083e+04    1.23213e+05    8.20045e+04    7.35848e+03   -2.30341e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51859e+04    7.33953e+05    1.13425e+06   -7.81528e+04   -9.43000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28929e+04   -7.31862e+06    1.50586e+06   -5.81276e+06    5.76289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10560e+02   -2.24412e+02   -4.83925e+01    6.02685e-06


DD  step 33989999  vol min/aver 0.729  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       33990000    67980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31279e+04    1.23713e+05    8.19823e+04    7.46333e+03   -2.29910e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58091e+04    7.34568e+05    1.13402e+06   -7.82902e+04   -9.43236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28438e+04   -7.32011e+06    1.50044e+06   -5.81967e+06    5.76466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09443e+02   -2.25201e+02    1.68820e+01    5.93117e-06


DD  step 33994999  vol min/aver 0.712  load imb.: force  2.8%  pme mesh/force 0.551
           Step           Time
       33995000    67990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27197e+04    1.22382e+05    8.16936e+04    7.50409e+03   -2.29727e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54653e+04    7.34815e+05    1.14291e+06   -7.81835e+04   -9.43892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29328e+04   -7.31965e+06    1.50420e+06   -5.81545e+06    5.76630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10218e+02   -2.24588e+02    6.37960e+01    5.94795e-06


DD  step 33999999  vol min/aver 0.731  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       34000000    68000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34039e+04    1.22678e+05    8.20373e+04    7.50262e+03   -2.31652e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56750e+04    7.35109e+05    1.13807e+06   -7.81932e+04   -9.43451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29084e+04   -7.31848e+06    1.50062e+06   -5.81786e+06    5.76796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09480e+02   -2.24644e+02    2.07410e+01    5.98436e-06


DD  step 34004999  vol min/aver 0.734  load imb.: force  2.5%  pme mesh/force 0.543
           Step           Time
       34005000    68010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36693e+04    1.22930e+05    8.23058e+04    7.46596e+03   -2.30541e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56357e+04    7.34793e+05    1.13422e+06   -7.81648e+04   -9.42573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31057e+04   -7.31283e+06    1.50329e+06   -5.80954e+06    5.76975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10029e+02   -2.24481e+02   -4.40257e+00    5.95094e-06


DD  step 34009999  vol min/aver 0.732  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       34010000    68020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34979e+04    1.24476e+05    8.17322e+04    7.37216e+03   -2.31874e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53549e+04    7.32867e+05    1.13572e+06   -7.81959e+04   -9.43009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30297e+04   -7.31742e+06    1.50022e+06   -5.81720e+06    5.77147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09396e+02   -2.24660e+02    7.82675e+00    5.90857e-06


DD  step 34014999  vol min/aver 0.741  load imb.: force  2.9%  pme mesh/force 0.553
           Step           Time
       34015000    68030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33400e+04    1.23287e+05    8.22312e+04    7.13290e+03   -2.32528e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53772e+04    7.33959e+05    1.13432e+06   -7.80946e+04   -9.42890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28561e+04   -7.31774e+06    1.50460e+06   -5.81314e+06    5.77314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10300e+02   -2.24079e+02   -2.65812e+01    6.01357e-06


DD  step 34019999  vol min/aver 0.739  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       34020000    68040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32253e+04    1.23399e+05    8.18109e+04    7.37214e+03   -2.30027e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56251e+04    7.35268e+05    1.13282e+06   -7.81746e+04   -9.42511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32362e+04   -7.31353e+06    1.50432e+06   -5.80921e+06    5.77490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10242e+02   -2.24537e+02    8.05943e+00    6.02384e-06


DD  step 34024999  vol min/aver 0.729  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       34025000    68050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28321e+04    1.22734e+05    8.20125e+04    7.33339e+03   -2.32537e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54708e+04    7.34862e+05    1.13171e+06   -7.82330e+04   -9.43124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30679e+04   -7.32271e+06    1.50012e+06   -5.82259e+06    5.77646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09375e+02   -2.24873e+02   -4.56803e+01    5.92067e-06


DD  step 34029999  vol min/aver 0.736  load imb.: force  2.3%  pme mesh/force 0.551
           Step           Time
       34030000    68060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33141e+04    1.23302e+05    8.24162e+04    7.54580e+03   -2.30493e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56193e+04    7.33693e+05    1.13708e+06   -7.82517e+04   -9.43735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27708e+04   -7.32291e+06    1.50257e+06   -5.82034e+06    5.77818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09882e+02   -2.24980e+02    4.39290e+01    5.92346e-06


DD  step 34034999  vol min/aver 0.748  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       34035000    68070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33570e+04    1.23624e+05    8.21349e+04    7.25699e+03   -2.28957e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.50197e+04    7.34422e+05    1.13672e+06   -7.82220e+04   -9.43435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28854e+04   -7.32005e+06    1.50287e+06   -5.81718e+06    5.77990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09943e+02   -2.24810e+02   -4.65016e+00    5.93541e-06


DD  step 34039999  vol min/aver 0.733  load imb.: force  4.6%  pme mesh/force 0.582
           Step           Time
       34040000    68080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39594e+04    1.23463e+05    8.27245e+04    7.28034e+03   -2.30072e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55018e+04    7.34180e+05    1.13633e+06   -7.81750e+04   -9.43106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31001e+04   -7.31571e+06    1.50805e+06   -5.80766e+06    5.78155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11011e+02   -2.24540e+02    1.51173e+01    5.96765e-06


DD  step 34044999  vol min/aver 0.728  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       34045000    68090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39525e+04    1.22482e+05    8.18760e+04    7.41928e+03   -2.28450e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57504e+04    7.34668e+05    1.13715e+06   -7.81210e+04   -9.43787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31025e+04   -7.32243e+06    1.50373e+06   -5.81870e+06    5.78331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10121e+02   -2.24230e+02   -5.21717e+01    5.92552e-06


DD  step 34049999  vol min/aver 0.734  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       34050000    68100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32569e+04    1.23532e+05    8.20811e+04    7.28899e+03   -2.30758e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55080e+04    7.33270e+05    1.13390e+06   -7.82724e+04   -9.42632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30520e+04   -7.31578e+06    1.50216e+06   -5.81362e+06    5.78500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09796e+02   -2.25099e+02   -2.69847e+00    6.00319e-06


DD  step 34054999  vol min/aver 0.741  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       34055000    68110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30940e+04    1.23832e+05    8.22692e+04    7.44713e+03   -2.28553e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56878e+04    7.33771e+05    1.13200e+06   -7.81275e+04   -9.43042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28928e+04   -7.32040e+06    1.50138e+06   -5.81903e+06    5.78678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09635e+02   -2.24267e+02   -3.26143e+01    5.99495e-06


DD  step 34059999  vol min/aver 0.725  load imb.: force  3.2%  pme mesh/force 0.555
           Step           Time
       34060000    68120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36841e+04    1.23411e+05    8.19782e+04    7.62485e+03   -2.26651e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52136e+04    7.33173e+05    1.13288e+06   -7.82480e+04   -9.42407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28661e+04   -7.31415e+06    1.50108e+06   -5.81308e+06    5.78849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09574e+02   -2.24959e+02   -3.34146e+01    5.88640e-06


DD  step 34064999  vol min/aver 0.724  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       34065000    68130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35349e+04    1.22266e+05    8.19432e+04    7.33915e+03   -2.30988e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55058e+04    7.35050e+05    1.13717e+06   -7.82462e+04   -9.43783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28991e+04   -7.32346e+06    1.50354e+06   -5.81993e+06    5.79009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10080e+02   -2.24948e+02    2.00376e+01    5.89476e-06


DD  step 34069999  vol min/aver 0.752  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       34070000    68140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31219e+04    1.22903e+05    8.25383e+04    7.33240e+03   -2.29001e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59215e+04    7.34465e+05    1.13349e+06   -7.81525e+04   -9.42477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30935e+04   -7.31296e+06    1.50143e+06   -5.81153e+06    5.79190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09646e+02   -2.24411e+02    5.22626e+00    5.90772e-06


DD  step 34074999  vol min/aver 0.738  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       34075000    68150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37060e+04    1.22442e+05    8.22391e+04    7.44607e+03   -2.29620e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55996e+04    7.34444e+05    1.13480e+06   -7.82502e+04   -9.43119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28206e+04   -7.31891e+06    1.50504e+06   -5.81387e+06    5.79351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10391e+02   -2.24971e+02    2.64291e+00    5.97765e-06


DD  step 34079999  vol min/aver 0.758  load imb.: force  2.8%  pme mesh/force 0.545
           Step           Time
       34080000    68160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40985e+04    1.23537e+05    8.20712e+04    7.37585e+03   -2.28148e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53656e+04    7.33028e+05    1.13199e+06   -7.81613e+04   -9.41946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34698e+04   -7.30950e+06    1.50366e+06   -5.80584e+06    5.79521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10106e+02   -2.24461e+02   -7.80866e+01    5.98472e-06


DD  step 34084999  vol min/aver 0.730  load imb.: force  2.9%  pme mesh/force 0.578
           Step           Time
       34085000    68170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36921e+04    1.23326e+05    8.21948e+04    7.22215e+03   -2.28023e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54159e+04    7.33850e+05    1.13211e+06   -7.82419e+04   -9.42628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29150e+04   -7.31660e+06    1.50252e+06   -5.81408e+06    5.79693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09870e+02   -2.24924e+02   -4.27126e+01    5.97553e-06


DD  step 34089999  vol min/aver 0.720  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       34090000    68180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41824e+04    1.23440e+05    8.23261e+04    7.38193e+03   -2.29362e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54604e+04    7.34386e+05    1.14118e+06   -7.82438e+04   -9.43655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34085e+04   -7.31596e+06    1.50765e+06   -5.80831e+06    5.79869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10929e+02   -2.24935e+02    2.86237e+01    5.97308e-06

Writing checkpoint, step 34091650 at Mon Jan 16 11:17:32 2023



DD  step 34094999  vol min/aver 0.737  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       34095000    68190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37393e+04    1.23145e+05    8.21788e+04    7.43349e+03   -2.29672e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56319e+04    7.32963e+05    1.13464e+06   -7.81766e+04   -9.42365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31339e+04   -7.31192e+06    1.50267e+06   -5.80925e+06    5.80035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09903e+02   -2.24549e+02   -7.69902e+00    6.02020e-06


DD  step 34099999  vol min/aver 0.735  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       34100000    68200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31273e+04    1.23901e+05    8.25157e+04    7.49510e+03   -2.27502e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55077e+04    7.33254e+05    1.13704e+06   -7.82472e+04   -9.42826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31708e+04   -7.31325e+06    1.50146e+06   -5.81178e+06    5.80207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09653e+02   -2.24954e+02    2.13763e+01    5.95659e-06


DD  step 34104999  vol min/aver 0.735  load imb.: force  3.3%  pme mesh/force 0.555
           Step           Time
       34105000    68210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32449e+04    1.23385e+05    8.25870e+04    7.42072e+03   -2.31192e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57334e+04    7.32725e+05    1.13758e+06   -7.81450e+04   -9.42777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29674e+04   -7.31339e+06    1.50490e+06   -5.80850e+06    5.80370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10361e+02   -2.24368e+02    3.18169e+01    5.96665e-06


DD  step 34109999  vol min/aver 0.734  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       34110000    68220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31605e+04    1.22959e+05    8.22315e+04    7.31524e+03   -2.30956e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56070e+04    7.34437e+05    1.13698e+06   -7.82639e+04   -9.43420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26828e+04   -7.32019e+06    1.50014e+06   -5.82004e+06    5.80542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09381e+02   -2.25050e+02    4.54761e+01    5.93440e-06


DD  step 34114999  vol min/aver 0.728  load imb.: force  3.3%  pme mesh/force 0.568
           Step           Time
       34115000    68230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35943e+04    1.22871e+05    8.26997e+04    7.38027e+03   -2.30812e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56691e+04    7.32869e+05    1.13440e+06   -7.81939e+04   -9.42668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31080e+04   -7.31536e+06    1.50210e+06   -5.81326e+06    5.80709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09785e+02   -2.24648e+02   -2.17336e+01    5.98642e-06


DD  step 34119999  vol min/aver 0.748  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       34120000    68240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33156e+04    1.23621e+05    8.22455e+04    7.36336e+03   -2.27157e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55377e+04    7.33738e+05    1.13281e+06   -7.80968e+04   -9.42378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28627e+04   -7.31310e+06    1.50459e+06   -5.80851e+06    5.80881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10297e+02   -2.24091e+02   -5.58208e+01    6.03483e-06


DD  step 34124999  vol min/aver 0.721  load imb.: force 11.8%  pme mesh/force 0.806
           Step           Time
       34125000    68250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33100e+04    1.22817e+05    8.23989e+04    7.27263e+03   -2.32413e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52674e+04    7.34434e+05    1.13507e+06   -7.81838e+04   -9.43201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29729e+04   -7.31989e+06    1.50273e+06   -5.81716e+06    5.81044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09915e+02   -2.24590e+02   -8.22092e+01    5.95244e-06


DD  step 34129999  vol min/aver 0.727  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       34130000    68260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29881e+04    1.22316e+05    8.20078e+04    7.53459e+03   -2.26979e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55330e+04    7.33572e+05    1.13310e+06   -7.81180e+04   -9.42757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29637e+04   -7.31837e+06    1.49880e+06   -5.81957e+06    5.81211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09104e+02   -2.24213e+02   -3.49575e+01    5.99764e-06


DD  step 34134999  vol min/aver 0.735  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       34135000    68270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34806e+04    1.23977e+05    8.22193e+04    7.28045e+03   -2.27668e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54187e+04    7.33108e+05    1.13828e+06   -7.82171e+04   -9.43178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31032e+04   -7.31589e+06    1.50429e+06   -5.81160e+06    5.81385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10237e+02   -2.24782e+02    1.23483e+01    5.95314e-06


DD  step 34139999  vol min/aver 0.730  load imb.: force  2.7%  pme mesh/force 0.577
           Step           Time
       34140000    68280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41359e+04    1.23036e+05    8.25380e+04    7.44171e+03   -2.26941e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55046e+04    7.32655e+05    1.13671e+06   -7.81036e+04   -9.42691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24390e+04   -7.31325e+06    1.50128e+06   -5.81197e+06    5.81553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09615e+02   -2.24130e+02   -6.31785e+01    5.93422e-06


DD  step 34144999  vol min/aver 0.708  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       34145000    68290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33635e+04    1.23856e+05    8.19918e+04    7.42694e+03   -2.27298e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57223e+04    7.32732e+05    1.13324e+06   -7.81717e+04   -9.42392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25810e+04   -7.31391e+06    1.50196e+06   -5.81194e+06    5.81719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09756e+02   -2.24521e+02   -1.45876e+01    5.97461e-06


DD  step 34149999  vol min/aver 0.734  load imb.: force  4.2%  pme mesh/force 0.577
           Step           Time
       34150000    68300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29759e+04    1.22256e+05    8.21503e+04    7.52711e+03   -2.27001e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58016e+04    7.34881e+05    1.13689e+06   -7.82738e+04   -9.43926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27593e+04   -7.32499e+06    1.50578e+06   -5.81921e+06    5.81882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10543e+02   -2.25107e+02    3.78465e+01    5.95365e-06


DD  step 34154999  vol min/aver 0.727  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       34155000    68310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29967e+04    1.22390e+05    8.24316e+04    7.41745e+03   -2.29015e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55527e+04    7.34179e+05    1.13850e+06   -7.81934e+04   -9.43450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30323e+04   -7.31910e+06    1.50186e+06   -5.81723e+06    5.82053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09736e+02   -2.24645e+02    1.82202e+01    5.96834e-06


DD  step 34159999  vol min/aver 0.731  load imb.: force  3.3%  pme mesh/force 0.563
           Step           Time
       34160000    68320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34374e+04    1.22972e+05    8.21432e+04    7.23008e+03   -2.29134e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52869e+04    7.33178e+05    1.13275e+06   -7.81736e+04   -9.42488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27741e+04   -7.31619e+06    1.49986e+06   -5.81634e+06    5.82228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09322e+02   -2.24532e+02   -6.23540e+01    5.97695e-06


DD  step 34164999  vol min/aver 0.727  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       34165000    68330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29226e+04    1.22651e+05    8.26021e+04    7.43208e+03   -2.30462e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54089e+04    7.33566e+05    1.13572e+06   -7.80813e+04   -9.42718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28037e+04   -7.31521e+06    1.50305e+06   -5.81215e+06    5.82392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09981e+02   -2.24002e+02   -8.01820e+00    5.92806e-06


DD  step 34169999  vol min/aver 0.749  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       34170000    68340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41959e+04    1.22942e+05    8.21645e+04    7.10667e+03   -2.30305e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56013e+04    7.33708e+05    1.13321e+06   -7.81124e+04   -9.43002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32384e+04   -7.31900e+06    1.50523e+06   -5.81377e+06    5.82560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10430e+02   -2.24181e+02   -6.92885e+01    5.95091e-06


DD  step 34174999  vol min/aver 0.747  load imb.: force  3.1%  pme mesh/force 0.575
           Step           Time
       34175000    68350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36856e+04    1.23137e+05    8.22014e+04    7.33998e+03   -2.27062e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58535e+04    7.33705e+05    1.13878e+06   -7.82189e+04   -9.42777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33973e+04   -7.31060e+06    1.50279e+06   -5.80781e+06    5.82736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09927e+02   -2.24792e+02    8.91109e+01    5.94275e-06


DD  step 34179999  vol min/aver 0.726  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       34180000    68360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31991e+04    1.22402e+05    8.23799e+04    7.08263e+03   -2.27912e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56989e+04    7.34033e+05    1.13829e+06   -7.81686e+04   -9.43433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30239e+04   -7.31918e+06    1.50245e+06   -5.81673e+06    5.82898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09857e+02   -2.24503e+02    1.85074e+01    5.98021e-06


DD  step 34184999  vol min/aver 0.745  load imb.: force  2.5%  pme mesh/force 0.552
           Step           Time
       34185000    68370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35520e+04    1.22498e+05    8.28822e+04    7.38715e+03   -2.27708e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58145e+04    7.33825e+05    1.13851e+06   -7.81906e+04   -9.42821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28730e+04   -7.31183e+06    1.50510e+06   -5.80672e+06    5.83071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10403e+02   -2.24629e+02    5.41572e+01    5.91054e-06


DD  step 34189999  vol min/aver 0.748  load imb.: force  5.2%  pme mesh/force 0.577
           Step           Time
       34190000    68380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29135e+04    1.23157e+05    8.24360e+04    7.43777e+03   -2.30871e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55159e+04    7.34378e+05    1.13716e+06   -7.82849e+04   -9.43230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29936e+04   -7.31768e+06    1.50506e+06   -5.81263e+06    5.83232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10394e+02   -2.25171e+02    9.21612e+01    5.90824e-06


DD  step 34194999  vol min/aver 0.728  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       34195000    68390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39876e+04    1.23274e+05    8.24253e+04    7.39302e+03   -2.30606e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56972e+04    7.32553e+05    1.13256e+06   -7.81841e+04   -9.42268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30512e+04   -7.31297e+06    1.50581e+06   -5.80716e+06    5.83398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10550e+02   -2.24592e+02   -4.53505e+00    5.97964e-06


DD  step 34199999  vol min/aver 0.730  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       34200000    68400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32316e+04    1.24244e+05    8.21408e+04    7.32519e+03   -2.30911e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55758e+04    7.32948e+05    1.13655e+06   -7.81145e+04   -9.42924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28382e+04   -7.31559e+06    1.50107e+06   -5.81452e+06    5.83567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09573e+02   -2.24192e+02    1.12022e+01    5.99064e-06


DD  step 34204999  vol min/aver 0.725  load imb.: force  3.6%  pme mesh/force 0.575
           Step           Time
       34205000    68410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38033e+04    1.23016e+05    8.22520e+04    7.45481e+03   -2.31330e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58056e+04    7.33307e+05    1.13668e+06   -7.81850e+04   -9.42956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32931e+04   -7.31526e+06    1.50277e+06   -5.81249e+06    5.83739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09923e+02   -2.24597e+02    1.86444e+01    5.95465e-06


DD  step 34209999  vol min/aver 0.748  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       34210000    68420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28701e+04    1.23940e+05    8.28452e+04    7.39476e+03   -2.34660e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59405e+04    7.33967e+05    1.13747e+06   -7.80927e+04   -9.42962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27814e+04   -7.31397e+06    1.50331e+06   -5.81066e+06    5.83898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10035e+02   -2.24068e+02    5.87651e+01    5.96957e-06


DD  step 34214999  vol min/aver 0.732  load imb.: force  9.6%  pme mesh/force 0.646
           Step           Time
       34215000    68430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35137e+04    1.23268e+05    8.21566e+04    7.55958e+03   -2.31194e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54590e+04    7.32456e+05    1.13804e+06   -7.81798e+04   -9.43059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34216e+04   -7.31601e+06    1.50340e+06   -5.81261e+06    5.84067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10053e+02   -2.24567e+02    1.24238e+01    5.97262e-06


DD  step 34219999  vol min/aver 0.731  load imb.: force  3.2%  pme mesh/force 0.573
           Step           Time
       34220000    68440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35293e+04    1.22545e+05    8.19637e+04    7.27260e+03   -2.29120e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55759e+04    7.34098e+05    1.13580e+06   -7.82431e+04   -9.43226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31776e+04   -7.31945e+06    1.50289e+06   -5.81657e+06    5.84228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09947e+02   -2.24930e+02   -2.06047e+01    6.01766e-06


DD  step 34224999  vol min/aver 0.742  load imb.: force  4.8%  pme mesh/force 0.591
           Step           Time
       34225000    68450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.43673e+04    1.23621e+05    8.19104e+04    7.13541e+03   -2.34362e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52563e+04    7.33357e+05    1.13647e+06   -7.82639e+04   -9.43378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27892e+04   -7.32058e+06    1.50648e+06   -5.81410e+06    5.84404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10688e+02   -2.25050e+02   -4.22702e+01    5.99318e-06

Writing checkpoint, step 34227150 at Mon Jan 16 11:32:32 2023



DD  step 34229999  vol min/aver 0.743  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       34230000    68460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32351e+04    1.24520e+05    8.17099e+04    7.37245e+03   -2.31092e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53798e+04    7.33484e+05    1.13731e+06   -7.80907e+04   -9.43008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35573e+04   -7.31470e+06    1.50057e+06   -5.81413e+06    5.84580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09469e+02   -2.24057e+02    1.66698e+01    5.97211e-06


DD  step 34234999  vol min/aver 0.739  load imb.: force  3.3%  pme mesh/force 0.560
           Step           Time
       34235000    68470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33551e+04    1.23437e+05    8.19164e+04    7.36994e+03   -2.28460e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53857e+04    7.33452e+05    1.14032e+06   -7.82406e+04   -9.44468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29789e+04   -7.32755e+06    1.50461e+06   -5.82294e+06    5.84732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10302e+02   -2.24917e+02    7.41092e+00    5.98360e-06


DD  step 34239999  vol min/aver 0.725  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       34240000    68480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37656e+04    1.23324e+05    8.21614e+04    7.33602e+03   -2.28138e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56083e+04    7.32663e+05    1.13350e+06   -7.81943e+04   -9.42624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30787e+04   -7.31582e+06    1.50493e+06   -5.81089e+06    5.84897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10368e+02   -2.24651e+02   -1.48047e+01    5.95708e-06


DD  step 34244999  vol min/aver 0.731  load imb.: force  3.3%  pme mesh/force 0.558
           Step           Time
       34245000    68490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33109e+04    1.23070e+05    8.23348e+04    7.35673e+03   -2.29146e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57759e+04    7.33276e+05    1.13492e+06   -7.80712e+04   -9.42442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30817e+04   -7.31228e+06    1.49961e+06   -5.81267e+06    5.85072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09271e+02   -2.23944e+02   -1.95282e-01    5.96072e-06


DD  step 34249999  vol min/aver 0.724  load imb.: force  3.2%  pme mesh/force 0.557
           Step           Time
       34250000    68500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29327e+04    1.24462e+05    8.25413e+04    7.31675e+03   -2.29705e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55373e+04    7.32059e+05    1.13015e+06   -7.81104e+04   -9.42273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30509e+04   -7.31577e+06    1.50045e+06   -5.81532e+06    5.85238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09444e+02   -2.24169e+02   -6.53357e+01    5.96368e-06


DD  step 34254999  vol min/aver 0.736  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       34255000    68510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29070e+04    1.23446e+05    8.25000e+04    7.54457e+03   -2.31174e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55151e+04    7.33303e+05    1.13943e+06   -7.82167e+04   -9.43273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29155e+04   -7.31650e+06    1.50402e+06   -5.81248e+06    5.85405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10181e+02   -2.24779e+02    7.45947e+01    5.98333e-06


DD  step 34259999  vol min/aver 0.724  load imb.: force  3.5%  pme mesh/force 0.591
           Step           Time
       34260000    68520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32548e+04    1.23639e+05    8.15485e+04    7.12527e+03   -2.27909e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55997e+04    7.34027e+05    1.13366e+06   -7.80723e+04   -9.43086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31117e+04   -7.31976e+06    1.50761e+06   -5.81215e+06    5.85562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10922e+02   -2.23951e+02   -2.88581e+01    5.96785e-06


DD  step 34264999  vol min/aver 0.743  load imb.: force  2.3%  pme mesh/force 0.576
           Step           Time
       34265000    68530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33388e+04    1.22948e+05    8.21201e+04    7.36815e+03   -2.30577e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56743e+04    7.32917e+05    1.13758e+06   -7.82326e+04   -9.43516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30126e+04   -7.32149e+06    1.50535e+06   -5.81614e+06    5.85744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10455e+02   -2.24870e+02    1.40327e+01    5.97330e-06


DD  step 34269999  vol min/aver 0.742  load imb.: force  5.1%  pme mesh/force 0.605
           Step           Time
       34270000    68540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30308e+04    1.22697e+05    8.23440e+04    7.17929e+03   -2.29483e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56939e+04    7.33568e+05    1.13502e+06   -7.81583e+04   -9.43165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27746e+04   -7.32044e+06    1.50264e+06   -5.81781e+06    5.85902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09895e+02   -2.24444e+02    1.29064e+01    5.93400e-06


DD  step 34274999  vol min/aver 0.733  load imb.: force  4.5%  pme mesh/force 0.586
           Step           Time
       34275000    68550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36661e+04    1.23388e+05    8.23814e+04    7.33513e+03   -2.30445e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56564e+04    7.32829e+05    1.13483e+06   -7.81731e+04   -9.42786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33662e+04   -7.31562e+06    1.50496e+06   -5.81067e+06    5.86084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10374e+02   -2.24529e+02    1.91179e+00    5.88289e-06


DD  step 34279999  vol min/aver 0.741  load imb.: force  2.9%  pme mesh/force 0.546
           Step           Time
       34280000    68560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31941e+04    1.24140e+05    8.22960e+04    7.47387e+03   -2.28278e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57874e+04    7.32488e+05    1.13851e+06   -7.82391e+04   -9.43186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31399e+04   -7.31590e+06    1.50159e+06   -5.81431e+06    5.86253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09680e+02   -2.24908e+02    8.74467e+01    5.92182e-06


DD  step 34284999  vol min/aver 0.763  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       34285000    68570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40513e+04    1.23641e+05    8.19973e+04    7.47278e+03   -2.32601e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53069e+04    7.31685e+05    1.13478e+06   -7.82059e+04   -9.42529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30599e+04   -7.31476e+06    1.50732e+06   -5.80744e+06    5.86409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10861e+02   -2.24717e+02   -2.18047e+01    5.97991e-06


DD  step 34289999  vol min/aver 0.743  load imb.: force  3.5%  pme mesh/force 0.584
           Step           Time
       34290000    68580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32625e+04    1.23537e+05    8.21682e+04    7.31513e+03   -2.29618e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54156e+04    7.32909e+05    1.13675e+06   -7.81804e+04   -9.42730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29591e+04   -7.31413e+06    1.50138e+06   -5.81275e+06    5.86596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09636e+02   -2.24571e+02    1.46336e+01    5.94492e-06


DD  step 34294999  vol min/aver 0.729  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       34295000    68590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37116e+04    1.23492e+05    8.19485e+04    7.30656e+03   -2.28081e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57677e+04    7.32614e+05    1.13175e+06   -7.82268e+04   -9.42841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27259e+04   -7.32013e+06    1.50133e+06   -5.81880e+06    5.86754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09625e+02   -2.24837e+02   -6.32584e+01    5.96154e-06


DD  step 34299999  vol min/aver 0.745  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       34300000    68600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35155e+04    1.23379e+05    8.18910e+04    7.42259e+03   -2.25419e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58129e+04    7.33228e+05    1.14049e+06   -7.82239e+04   -9.43114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31102e+04   -7.31306e+06    1.49873e+06   -5.81433e+06    5.86926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09089e+02   -2.24820e+02    8.48408e+01    5.90261e-06


DD  step 34304999  vol min/aver 0.741  load imb.: force  4.0%  pme mesh/force 0.567
           Step           Time
       34305000    68610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30435e+04    1.22678e+05    8.19930e+04    7.64338e+03   -2.27747e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56094e+04    7.33767e+05    1.13802e+06   -7.81987e+04   -9.43446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32360e+04   -7.31945e+06    1.50318e+06   -5.81627e+06    5.87076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10007e+02   -2.24676e+02   -8.91898e+00    5.96386e-06


DD  step 34309999  vol min/aver 0.749  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       34310000    68620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30837e+04    1.23501e+05    8.18374e+04    7.53808e+03   -2.29190e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55095e+04    7.33581e+05    1.13632e+06   -7.81532e+04   -9.43590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26487e+04   -7.32296e+06    1.50180e+06   -5.82116e+06    5.87254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09723e+02   -2.24415e+02   -5.42403e+01    5.97395e-06


DD  step 34314999  vol min/aver 0.733  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       34315000    68630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37646e+04    1.23373e+05    8.19219e+04    7.33327e+03   -2.25963e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57326e+04    7.33636e+05    1.13488e+06   -7.82263e+04   -9.42535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29528e+04   -7.31258e+06    1.50215e+06   -5.81042e+06    5.87431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09795e+02   -2.24834e+02   -1.08183e+01    5.90527e-06


DD  step 34319999  vol min/aver 0.732  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       34320000    68640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35793e+04    1.23833e+05    8.21395e+04    7.30083e+03   -2.32136e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57960e+04    7.32922e+05    1.14003e+06   -7.82485e+04   -9.43339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29498e+04   -7.31630e+06    1.50058e+06   -5.81572e+06    5.87599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09471e+02   -2.24962e+02    7.01647e+01    5.89887e-06


DD  step 34324999  vol min/aver 0.729  load imb.: force  3.0%  pme mesh/force 0.575
           Step           Time
       34325000    68650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31163e+04    1.23101e+05    8.22572e+04    7.32134e+03   -2.29026e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56002e+04    7.33290e+05    1.13049e+06   -7.81544e+04   -9.42298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33456e+04   -7.31552e+06    1.50302e+06   -5.81250e+06    5.87752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09975e+02   -2.24422e+02   -3.77375e+01    5.91316e-06


DD  step 34329999  vol min/aver 0.728  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       34330000    68660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26446e+04    1.23892e+05    8.18926e+04    7.34863e+03   -2.30724e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57651e+04    7.34268e+05    1.13460e+06   -7.82417e+04   -9.42739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31873e+04   -7.31511e+06    1.50311e+06   -5.81200e+06    5.87933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09993e+02   -2.24923e+02    1.11402e+01    5.95800e-06


DD  step 34334999  vol min/aver 0.734  load imb.: force  3.9%  pme mesh/force 0.576
           Step           Time
       34335000    68670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39263e+04    1.23037e+05    8.25571e+04    7.40035e+03   -2.30250e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56785e+04    7.32337e+05    1.13341e+06   -7.82488e+04   -9.42330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31322e+04   -7.31310e+06    1.50152e+06   -5.81158e+06    5.88104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09664e+02   -2.24963e+02    2.66803e+01    5.97959e-06


DD  step 34339999  vol min/aver 0.732  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       34340000    68680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35372e+04    1.22702e+05    8.22661e+04    7.54861e+03   -2.27861e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55803e+04    7.32232e+05    1.13957e+06   -7.81809e+04   -9.43457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30652e+04   -7.31904e+06    1.50212e+06   -5.81692e+06    5.88262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09788e+02   -2.24574e+02    4.22406e+01    5.92571e-06


DD  step 34344999  vol min/aver 0.713  load imb.: force  4.1%  pme mesh/force 0.592
           Step           Time
       34345000    68690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39141e+04    1.22637e+05    8.18932e+04    7.33374e+03   -2.27443e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54860e+04    7.33525e+05    1.14031e+06   -7.81582e+04   -9.43522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28147e+04   -7.31821e+06    1.50193e+06   -5.81628e+06    5.88440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09749e+02   -2.24444e+02    2.47126e+01    5.93557e-06


DD  step 34349999  vol min/aver 0.751  load imb.: force  3.3%  pme mesh/force 0.585
           Step           Time
       34350000    68700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36688e+04    1.22875e+05    8.19575e+04    7.34411e+03   -2.27145e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51381e+04    7.33202e+05    1.13694e+06   -7.83314e+04   -9.43307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27208e+04   -7.32027e+06    1.50443e+06   -5.81583e+06    5.88611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10266e+02   -2.25438e+02    1.14466e+01    5.98941e-06


DD  step 34354999  vol min/aver 0.713  load imb.: force  3.3%  pme mesh/force 0.569
           Step           Time
       34355000    68710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39752e+04    1.23396e+05    8.14032e+04    7.33812e+03   -2.24542e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55295e+04    7.32868e+05    1.13678e+06   -7.82213e+04   -9.43224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31656e+04   -7.31846e+06    1.50541e+06   -5.81305e+06    5.88780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10467e+02   -2.24806e+02   -2.54543e+01    5.89080e-06


DD  step 34359999  vol min/aver 0.727  load imb.: force  2.2%  pme mesh/force 0.552
           Step           Time
       34360000    68720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38309e+04    1.24196e+05    8.22961e+04    7.37285e+03   -2.31940e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58123e+04    7.32554e+05    1.13483e+06   -7.83117e+04   -9.42502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29456e+04   -7.31268e+06    1.50460e+06   -5.80808e+06    5.88953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10300e+02   -2.25325e+02    5.99405e+01    5.93263e-06

Writing checkpoint, step 34362700 at Mon Jan 16 11:47:32 2023



DD  step 34364999  vol min/aver 0.732  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       34365000    68730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29738e+04    1.21930e+05    8.17968e+04    7.41279e+03   -2.28784e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59750e+04    7.33363e+05    1.13724e+06   -7.80735e+04   -9.43333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30679e+04   -7.32052e+06    1.50170e+06   -5.81882e+06    5.89113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09702e+02   -2.23958e+02    5.79364e+00    5.97779e-06


DD  step 34369999  vol min/aver 0.741  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       34370000    68740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33730e+04    1.23716e+05    8.28351e+04    7.51977e+03   -2.32508e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55472e+04    7.33482e+05    1.13687e+06   -7.81424e+04   -9.43030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32459e+04   -7.31510e+06    1.50710e+06   -5.80801e+06    5.89284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10815e+02   -2.24353e+02   -1.02941e+01    5.94708e-06


DD  step 34374999  vol min/aver 0.735  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       34375000    68750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34133e+04    1.22974e+05    8.22925e+04    7.50881e+03   -2.30276e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54836e+04    7.32860e+05    1.13851e+06   -7.81994e+04   -9.43889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27615e+04   -7.32431e+06    1.50310e+06   -5.82121e+06    5.89459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09991e+02   -2.24680e+02   -1.00901e+01    5.88413e-06


DD  step 34379999  vol min/aver 0.721  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       34380000    68760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28016e+04    1.23788e+05    8.24881e+04    7.36509e+03   -2.31744e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58575e+04    7.33037e+05    1.13700e+06   -7.81431e+04   -9.43063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31873e+04   -7.31642e+06    1.50270e+06   -5.81373e+06    5.89626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09907e+02   -2.24357e+02    6.24410e+01    5.96516e-06


DD  step 34384999  vol min/aver 0.749  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       34385000    68770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33290e+04    1.23532e+05    8.27779e+04    7.41212e+03   -2.29183e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53603e+04    7.32611e+05    1.13834e+06   -7.82364e+04   -9.43686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32669e+04   -7.32139e+06    1.50059e+06   -5.82079e+06    5.89797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09473e+02   -2.24892e+02   -1.66843e+01    5.95518e-06


DD  step 34389999  vol min/aver 0.732  load imb.: force  4.0%  pme mesh/force 0.589
           Step           Time
       34390000    68780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29883e+04    1.23677e+05    8.27551e+04    7.36487e+03   -2.31308e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53970e+04    7.32909e+05    1.14027e+06   -7.82206e+04   -9.43592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27560e+04   -7.31915e+06    1.50186e+06   -5.81728e+06    5.89962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09735e+02   -2.24802e+02   -1.26257e+00    6.01646e-06


DD  step 34394999  vol min/aver 0.716  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       34395000    68790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42307e+04    1.22851e+05    8.19379e+04    7.46444e+03   -2.29510e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57996e+04    7.32150e+05    1.14184e+06   -7.81447e+04   -9.43623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29683e+04   -7.31809e+06    1.50184e+06   -5.81625e+06    5.90130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09731e+02   -2.24366e+02    2.63701e+01    5.89913e-06


DD  step 34399999  vol min/aver 0.727  load imb.: force  4.4%  pme mesh/force 0.589
           Step           Time
       34400000    68800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29539e+04    1.23648e+05    8.23092e+04    7.38892e+03   -2.30065e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54837e+04    7.34778e+05    1.13650e+06   -7.81579e+04   -9.42843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33974e+04   -7.31313e+06    1.50477e+06   -5.80836e+06    5.90304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10334e+02   -2.24442e+02   -2.21695e-01    5.94945e-06


DD  step 34404999  vol min/aver 0.751  load imb.: force  3.2%  pme mesh/force 0.561
           Step           Time
       34405000    68810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35417e+04    1.23023e+05    8.20663e+04    7.19996e+03   -2.30349e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54106e+04    7.33350e+05    1.13206e+06   -7.82065e+04   -9.42563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31486e+04   -7.31708e+06    1.50224e+06   -5.81484e+06    5.90462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09812e+02   -2.24721e+02   -6.28763e+01    5.97256e-06


DD  step 34409999  vol min/aver 0.742  load imb.: force  3.1%  pme mesh/force 0.551
           Step           Time
       34410000    68820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26686e+04    1.22946e+05    8.19643e+04    7.50790e+03   -2.28551e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57003e+04    7.33836e+05    1.13496e+06   -7.81819e+04   -9.42578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32350e+04   -7.31400e+06    1.49753e+06   -5.81646e+06    5.90632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08843e+02   -2.24579e+02    4.20467e+00    5.94041e-06


DD  step 34414999  vol min/aver 0.719  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       34415000    68830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34464e+04    1.22786e+05    8.21555e+04    7.31112e+03   -2.30253e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54725e+04    7.33316e+05    1.13822e+06   -7.81193e+04   -9.43086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30020e+04   -7.31629e+06    1.50450e+06   -5.81178e+06    5.90801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10280e+02   -2.24220e+02    1.18960e+01    5.95041e-06


DD  step 34419999  vol min/aver 0.733  load imb.: force  3.6%  pme mesh/force 0.567
           Step           Time
       34420000    68840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40161e+04    1.22806e+05    8.20237e+04    7.23372e+03   -2.29234e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52763e+04    7.33024e+05    1.13663e+06   -7.80804e+04   -9.43092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26409e+04   -7.31828e+06    1.50156e+06   -5.81672e+06    5.90978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09673e+02   -2.23997e+02   -5.20858e+01    5.99443e-06


DD  step 34424999  vol min/aver 0.743  load imb.: force  3.6%  pme mesh/force 0.564
           Step           Time
       34425000    68850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34228e+04    1.22783e+05    8.17959e+04    7.37086e+03   -2.28747e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55538e+04    7.33384e+05    1.13999e+06   -7.81919e+04   -9.43483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32092e+04   -7.31838e+06    1.50261e+06   -5.81577e+06    5.91152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09889e+02   -2.24637e+02    3.30419e+01    5.90996e-06


DD  step 34429999  vol min/aver 0.736  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       34430000    68860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32771e+04    1.23079e+05    8.23791e+04    7.49054e+03   -2.31029e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53402e+04    7.33462e+05    1.13567e+06   -7.82062e+04   -9.42918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30584e+04   -7.31673e+06    1.50392e+06   -5.81282e+06    5.91316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10159e+02   -2.24719e+02    2.22238e+01    6.01205e-06


DD  step 34434999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       34435000    68870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32845e+04    1.23538e+05    8.21465e+04    7.25378e+03   -2.29085e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53213e+04    7.32229e+05    1.13498e+06   -7.81660e+04   -9.42810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27628e+04   -7.31766e+06    1.50068e+06   -5.81698e+06    5.91484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09490e+02   -2.24488e+02   -1.17537e+01    6.03472e-06


DD  step 34439999  vol min/aver 0.736  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       34440000    68880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41040e+04    1.24075e+05    8.23220e+04    7.58809e+03   -2.32633e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53747e+04    7.33509e+05    1.13249e+06   -7.81299e+04   -9.42318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28771e+04   -7.31223e+06    1.50787e+06   -5.80436e+06    5.91654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10975e+02   -2.24281e+02   -2.65145e+01    5.98100e-06


DD  step 34444999  vol min/aver 0.733  load imb.: force  4.9%  pme mesh/force 0.594
           Step           Time
       34445000    68890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36364e+04    1.23545e+05    8.20308e+04    7.41081e+03   -2.29489e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53724e+04    7.32444e+05    1.13474e+06   -7.81289e+04   -9.42682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32407e+04   -7.31548e+06    1.50190e+06   -5.81359e+06    5.91832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09742e+02   -2.24276e+02   -3.35305e+01    6.01954e-06


DD  step 34449999  vol min/aver 0.733  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       34450000    68900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41856e+04    1.23768e+05    8.20313e+04    7.43203e+03   -2.28612e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55832e+04    7.32559e+05    1.13241e+06   -7.80917e+04   -9.42108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31948e+04   -7.31087e+06    1.50467e+06   -5.80619e+06    5.91997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10315e+02   -2.24062e+02   -1.61267e+01    6.00445e-06


DD  step 34454999  vol min/aver 0.737  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       34455000    68910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32296e+04    1.23003e+05    8.22181e+04    7.55214e+03   -2.28945e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54424e+04    7.33614e+05    1.13923e+06   -7.81066e+04   -9.43687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29758e+04   -7.32060e+06    1.50385e+06   -5.81675e+06    5.92164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10145e+02   -2.24148e+02    5.28720e+00    5.97011e-06


DD  step 34459999  vol min/aver 0.725  load imb.: force  3.3%  pme mesh/force 0.571
           Step           Time
       34460000    68920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29729e+04    1.22782e+05    8.22038e+04    7.29925e+03   -2.25267e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57230e+04    7.33988e+05    1.13274e+06   -7.82091e+04   -9.42748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25846e+04   -7.31792e+06    1.50662e+06   -5.81130e+06    5.92339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10717e+02   -2.24735e+02    6.76006e+00    5.98289e-06


DD  step 34464999  vol min/aver 0.747  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       34465000    68930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30621e+04    1.23296e+05    8.24547e+04    7.33376e+03   -2.31376e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53994e+04    7.33870e+05    1.13676e+06   -7.81396e+04   -9.43270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32786e+04   -7.31852e+06    1.50158e+06   -5.81694e+06    5.92513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09677e+02   -2.24337e+02   -3.68562e+01    5.97982e-06


DD  step 34469999  vol min/aver 0.747  load imb.: force  3.3%  pme mesh/force 0.575
           Step           Time
       34470000    68940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37555e+04    1.22980e+05    8.21312e+04    7.50983e+03   -2.29420e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54580e+04    7.31837e+05    1.13102e+06   -7.81078e+04   -9.42377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35063e+04   -7.31662e+06    1.49973e+06   -5.81689e+06    5.92681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09295e+02   -2.24154e+02   -9.07801e+01    5.91406e-06


DD  step 34474999  vol min/aver 0.734  load imb.: force  3.2%  pme mesh/force 0.565
           Step           Time
       34475000    68950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33397e+04    1.22324e+05    8.26283e+04    7.36836e+03   -2.28151e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53875e+04    7.33983e+05    1.13345e+06   -7.82665e+04   -9.43024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28491e+04   -7.31998e+06    1.50152e+06   -5.81847e+06    5.92851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09664e+02   -2.25065e+02    1.04224e+00    5.99633e-06


DD  step 34479999  vol min/aver 0.735  load imb.: force  4.6%  pme mesh/force 0.582
           Step           Time
       34480000    68960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41688e+04    1.22934e+05    8.23168e+04    7.49932e+03   -2.27802e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55726e+04    7.32968e+05    1.13627e+06   -7.81967e+04   -9.43355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28208e+04   -7.31998e+06    1.50108e+06   -5.81890e+06    5.93029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09573e+02   -2.24664e+02   -2.12059e+01    6.02401e-06


DD  step 34484999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       34485000    68970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33404e+04    1.23041e+05    8.20836e+04    7.46398e+03   -2.27151e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57040e+04    7.32128e+05    1.13930e+06   -7.81781e+04   -9.43453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28869e+04   -7.31948e+06    1.50260e+06   -5.81688e+06    5.93196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09888e+02   -2.24558e+02    3.24249e+01    6.00496e-06


DD  step 34489999  vol min/aver 0.736  load imb.: force  2.4%  pme mesh/force 0.549
           Step           Time
       34490000    68980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34945e+04    1.24322e+05    8.17715e+04    7.44249e+03   -2.26439e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53152e+04    7.32173e+05    1.13303e+06   -7.81645e+04   -9.42291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32083e+04   -7.31296e+06    1.49785e+06   -5.81511e+06    5.93362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08909e+02   -2.24480e+02   -2.99872e+01    6.02954e-06


DD  step 34494999  vol min/aver 0.740  load imb.: force  3.4%  pme mesh/force 0.561
           Step           Time
       34495000    68990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40296e+04    1.23094e+05    8.16096e+04    7.26887e+03   -2.29073e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53445e+04    7.33294e+05    1.13686e+06   -7.81484e+04   -9.43141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24914e+04   -7.31847e+06    1.50249e+06   -5.81598e+06    5.93527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09864e+02   -2.24387e+02   -2.67491e+01    5.99080e-06

Writing checkpoint, step 34498500 at Mon Jan 16 12:02:32 2023



DD  step 34499999  vol min/aver 0.745  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       34500000    69000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37592e+04    1.23161e+05    8.20577e+04    7.45498e+03   -2.29019e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52162e+04    7.32964e+05    1.13267e+06   -7.81716e+04   -9.42546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27032e+04   -7.31654e+06    1.50335e+06   -5.81319e+06    5.93689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10043e+02   -2.24520e+02   -8.46130e+01    5.98951e-06


DD  step 34504999  vol min/aver 0.744  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       34505000    69010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36666e+04    1.23309e+05    8.19268e+04    7.47841e+03   -2.28377e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56043e+04    7.32737e+05    1.14166e+06   -7.82660e+04   -9.43826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25888e+04   -7.32040e+06    1.50218e+06   -5.81822e+06    5.93862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09801e+02   -2.25062e+02    5.13251e+01    5.98877e-06


DD  step 34509999  vol min/aver 0.743  load imb.: force  2.0%  pme mesh/force 0.550
           Step           Time
       34510000    69020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38742e+04    1.22343e+05    8.24683e+04    7.34164e+03   -2.29280e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54431e+04    7.33538e+05    1.12896e+06   -7.82237e+04   -9.42259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28686e+04   -7.31690e+06    1.50337e+06   -5.81353e+06    5.94019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10047e+02   -2.24819e+02   -5.93279e+01    5.97689e-06


DD  step 34514999  vol min/aver 0.723  load imb.: force  3.8%  pme mesh/force 0.569
           Step           Time
       34515000    69030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37864e+04    1.23176e+05    8.22299e+04    7.47833e+03   -2.28903e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53646e+04    7.32040e+05    1.12927e+06   -7.81394e+04   -9.42167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31890e+04   -7.31616e+06    1.50944e+06   -5.80672e+06    5.94193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11298e+02   -2.24335e+02   -7.12398e+01    5.98530e-06


DD  step 34519999  vol min/aver 0.737  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       34520000    69040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37962e+04    1.23643e+05    8.22790e+04    7.39941e+03   -2.30329e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55884e+04    7.33409e+05    1.13474e+06   -7.81368e+04   -9.42477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28898e+04   -7.31220e+06    1.50834e+06   -5.80386e+06    5.94370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11071e+02   -2.24321e+02   -6.50519e+00    5.97006e-06


DD  step 34524999  vol min/aver 0.739  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       34525000    69050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31074e+04    1.23579e+05    8.23132e+04    7.53487e+03   -2.32307e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54041e+04    7.32130e+05    1.13462e+06   -7.81142e+04   -9.42570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29567e+04   -7.31540e+06    1.50176e+06   -5.81365e+06    5.94532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09713e+02   -2.24191e+02   -3.04136e+01    5.94720e-06


DD  step 34529999  vol min/aver 0.727  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       34530000    69060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.45487e+04    1.23357e+05    8.23273e+04    7.36130e+03   -2.29197e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52785e+04    7.31880e+05    1.13720e+06   -7.81796e+04   -9.43158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26806e+04   -7.31805e+06    1.49965e+06   -5.81840e+06    5.94718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09279e+02   -2.24566e+02   -4.88831e+01    5.96216e-06


DD  step 34534999  vol min/aver 0.724  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       34535000    69070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37090e+04    1.23851e+05    8.22294e+04    7.10611e+03   -2.27210e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52739e+04    7.32388e+05    1.13634e+06   -7.80226e+04   -9.43333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26429e+04   -7.32053e+06    1.50502e+06   -5.81552e+06    5.94878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10386e+02   -2.23666e+02   -6.28042e+01    5.99376e-06


DD  step 34539999  vol min/aver 0.749  load imb.: force  3.3%  pme mesh/force 0.557
           Step           Time
       34540000    69080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37334e+04    1.23642e+05    8.23642e+04    7.39002e+03   -2.34207e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55888e+04    7.32643e+05    1.13854e+06   -7.82240e+04   -9.43207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27915e+04   -7.31702e+06    1.50296e+06   -5.81406e+06    5.95047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09962e+02   -2.24821e+02    5.33846e+00    6.03479e-06


DD  step 34544999  vol min/aver 0.742  load imb.: force  4.3%  pme mesh/force 0.569
           Step           Time
       34545000    69090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36572e+04    1.23479e+05    8.22535e+04    7.41469e+03   -2.30518e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56470e+04    7.34413e+05    1.13600e+06   -7.82495e+04   -9.42719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28580e+04   -7.31277e+06    1.50698e+06   -5.80579e+06    5.95213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10790e+02   -2.24968e+02    2.90381e+01    6.01766e-06


DD  step 34549999  vol min/aver 0.737  load imb.: force  2.2%  pme mesh/force 0.548
           Step           Time
       34550000    69100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37664e+04    1.22529e+05    8.19994e+04    7.28171e+03   -2.30436e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55969e+04    7.33751e+05    1.13645e+06   -7.82288e+04   -9.43149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27572e+04   -7.31863e+06    1.50175e+06   -5.81688e+06    5.95373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09711e+02   -2.24848e+02    7.81529e+00    5.99076e-06


DD  step 34554999  vol min/aver 0.737  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       34555000    69110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35046e+04    1.22837e+05    8.22156e+04    7.33926e+03   -2.31947e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57437e+04    7.33090e+05    1.13600e+06   -7.81314e+04   -9.43522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28860e+04   -7.32293e+06    1.50095e+06   -5.82198e+06    5.95551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09547e+02   -2.24290e+02   -2.05367e+01    5.96633e-06


DD  step 34559999  vol min/aver 0.733  load imb.: force  3.5%  pme mesh/force 0.572
           Step           Time
       34560000    69120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40336e+04    1.22631e+05    8.21343e+04    7.37514e+03   -2.31888e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58448e+04    7.33569e+05    1.13140e+06   -7.82586e+04   -9.42292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28721e+04   -7.31451e+06    1.50047e+06   -5.81405e+06    5.95730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09448e+02   -2.25020e+02   -3.45619e+01    6.02510e-06


DD  step 34564999  vol min/aver 0.737  load imb.: force  3.2%  pme mesh/force 0.566
           Step           Time
       34565000    69130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34636e+04    1.23011e+05    8.25005e+04    7.29791e+03   -2.31980e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57253e+04    7.33986e+05    1.13487e+06   -7.81972e+04   -9.43069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29913e+04   -7.31825e+06    1.50705e+06   -5.81120e+06    5.95886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10806e+02   -2.24667e+02    2.56108e+01    6.04119e-06


DD  step 34569999  vol min/aver 0.748  load imb.: force  3.6%  pme mesh/force 0.557
           Step           Time
       34570000    69140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37894e+04    1.23419e+05    8.18479e+04    7.36611e+03   -2.30115e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55843e+04    7.34101e+05    1.13705e+06   -7.82152e+04   -9.43077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24382e+04   -7.31640e+06    1.50612e+06   -5.81028e+06    5.96058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10613e+02   -2.24770e+02    5.47251e+01    5.96972e-06


DD  step 34574999  vol min/aver 0.742  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       34575000    69150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35215e+04    1.21753e+05    8.22806e+04    7.35742e+03   -2.29921e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54059e+04    7.34505e+05    1.13336e+06   -7.82482e+04   -9.42863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32758e+04   -7.31841e+06    1.50134e+06   -5.81708e+06    5.96223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09627e+02   -2.24960e+02   -7.96596e+00    6.04453e-06


DD  step 34579999  vol min/aver 0.727  load imb.: force  3.2%  pme mesh/force 0.558
           Step           Time
       34580000    69160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33962e+04    1.23975e+05    8.24692e+04    7.44447e+03   -2.34460e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57560e+04    7.33645e+05    1.13194e+06   -7.81143e+04   -9.42462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32787e+04   -7.31428e+06    1.50666e+06   -5.80762e+06    5.96399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10724e+02   -2.24192e+02   -4.19913e+00    5.94989e-06


DD  step 34584999  vol min/aver 0.719  load imb.: force  2.6%  pme mesh/force 0.548
           Step           Time
       34585000    69170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40137e+04    1.23312e+05    8.18607e+04    7.43553e+03   -2.31685e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55153e+04    7.32409e+05    1.13341e+06   -7.81454e+04   -9.42484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28554e+04   -7.31534e+06    1.50112e+06   -5.81423e+06    5.96566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09582e+02   -2.24370e+02   -1.72159e+01    6.01590e-06


DD  step 34589999  vol min/aver 0.715  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       34590000    69180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27469e+04    1.23023e+05    8.19800e+04    7.28364e+03   -2.30509e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54197e+04    7.32946e+05    1.13901e+06   -7.82451e+04   -9.43487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30391e+04   -7.32072e+06    1.49998e+06   -5.82073e+06    5.96733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09348e+02   -2.24942e+02    4.09163e+01    5.99180e-06


DD  step 34594999  vol min/aver 0.736  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       34595000    69190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33750e+04    1.23054e+05    8.22935e+04    7.47972e+03   -2.29474e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53302e+04    7.33324e+05    1.13685e+06   -7.82317e+04   -9.43367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28923e+04   -7.32025e+06    1.50350e+06   -5.81675e+06    5.96900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10074e+02   -2.24865e+02    2.63010e+01    6.06475e-06


DD  step 34599999  vol min/aver 0.747  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       34600000    69200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.24416e+04    1.23885e+05    8.21795e+04    7.54979e+03   -2.28816e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55710e+04    7.32367e+05    1.13593e+06   -7.82248e+04   -9.42637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27502e+04   -7.31481e+06    1.50275e+06   -5.81206e+06    5.97063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09918e+02   -2.24826e+02    2.44644e+01    5.99125e-06


DD  step 34604999  vol min/aver 0.742  load imb.: force  2.6%  pme mesh/force 0.547
           Step           Time
       34605000    69210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31924e+04    1.23539e+05    8.18576e+04    7.21812e+03   -2.30249e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54689e+04    7.32276e+05    1.13592e+06   -7.82368e+04   -9.43350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27862e+04   -7.32250e+06    1.50407e+06   -5.81843e+06    5.97234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10191e+02   -2.24895e+02    5.67749e-01    5.94190e-06


DD  step 34609999  vol min/aver 0.750  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       34610000    69220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31849e+04    1.22532e+05    8.21186e+04    7.39901e+03   -2.28706e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57616e+04    7.33152e+05    1.13339e+06   -7.81682e+04   -9.42813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26112e+04   -7.31902e+06    1.50104e+06   -5.81798e+06    5.97398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09565e+02   -2.24501e+02   -1.23092e+01    6.00789e-06


DD  step 34614999  vol min/aver 0.727  load imb.: force  3.6%  pme mesh/force 0.583
           Step           Time
       34615000    69230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34883e+04    1.22643e+05    8.24714e+04    7.50504e+03   -2.29400e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54808e+04    7.33279e+05    1.13736e+06   -7.82135e+04   -9.43682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29440e+04   -7.32280e+06    1.50318e+06   -5.81963e+06    5.97567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10006e+02   -2.24761e+02    9.72916e-01    5.97453e-06


DD  step 34619999  vol min/aver 0.744  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       34620000    69240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34106e+04    1.23370e+05    8.24534e+04    7.40589e+03   -2.31701e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53998e+04    7.32137e+05    1.13716e+06   -7.80746e+04   -9.42726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32746e+04   -7.31389e+06    1.50608e+06   -5.80781e+06    5.97725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10606e+02   -2.23964e+02   -4.01608e+01    5.99775e-06


DD  step 34624999  vol min/aver 0.740  load imb.: force  4.0%  pme mesh/force 0.573
           Step           Time
       34625000    69250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34747e+04    1.22844e+05    8.20912e+04    7.46343e+03   -2.28997e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55524e+04    7.35064e+05    1.13029e+06   -7.81176e+04   -9.42596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34472e+04   -7.31675e+06    1.49936e+06   -5.81739e+06    5.97907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09220e+02   -2.24210e+02   -6.55306e+01    6.00598e-06


DD  step 34629999  vol min/aver 0.747  load imb.: force  2.5%  pme mesh/force 0.547
           Step           Time
       34630000    69260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36154e+04    1.23834e+05    8.16555e+04    7.53343e+03   -2.28440e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57269e+04    7.32901e+05    1.13569e+06   -7.81189e+04   -9.42940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32062e+04   -7.31621e+06    1.50583e+06   -5.81037e+06    5.98071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10555e+02   -2.24218e+02   -2.93375e+01    5.99384e-06

Writing checkpoint, step 34634450 at Mon Jan 16 12:17:32 2023



DD  step 34634999  vol min/aver 0.726  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       34635000    69270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33227e+04    1.22730e+05    8.23721e+04    7.31487e+03   -2.30899e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55503e+04    7.33851e+05    1.13719e+06   -7.81436e+04   -9.43421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28906e+04   -7.32022e+06    1.50015e+06   -5.82007e+06    5.98241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09383e+02   -2.24360e+02   -2.47882e+01    6.01499e-06


DD  step 34639999  vol min/aver 0.736  load imb.: force  3.1%  pme mesh/force 0.559
           Step           Time
       34640000    69280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32801e+04    1.22686e+05    8.24169e+04    7.60379e+03   -2.31107e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56324e+04    7.33656e+05    1.13817e+06   -7.82773e+04   -9.43455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28316e+04   -7.31966e+06    1.50086e+06   -5.81880e+06    5.98396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09529e+02   -2.25127e+02    5.06126e+01    5.95902e-06


DD  step 34644999  vol min/aver 0.731  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       34645000    69290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32672e+04    1.23326e+05    8.21631e+04    7.46844e+03   -2.27577e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55052e+04    7.33446e+05    1.13631e+06   -7.82074e+04   -9.42754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24903e+04   -7.31453e+06    1.50551e+06   -5.80903e+06    5.98577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10487e+02   -2.24726e+02   -1.06010e+01    6.00436e-06


DD  step 34649999  vol min/aver 0.722  load imb.: force  3.4%  pme mesh/force 0.568
           Step           Time
       34650000    69300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32599e+04    1.23974e+05    8.23336e+04    7.45355e+03   -2.24940e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53869e+04    7.32766e+05    1.13170e+06   -7.82674e+04   -9.42106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31543e+04   -7.31180e+06    1.50273e+06   -5.80906e+06    5.98755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09915e+02   -2.25070e+02   -1.03276e+01    5.97229e-06


DD  step 34654999  vol min/aver 0.736  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       34655000    69310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31870e+04    1.22971e+05    8.18423e+04    7.22850e+03   -2.27207e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54150e+04    7.33310e+05    1.14032e+06   -7.82568e+04   -9.44112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31213e+04   -7.32470e+06    1.50250e+06   -5.82221e+06    5.98917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09866e+02   -2.25009e+02   -6.07086e+00    6.03375e-06


DD  step 34659999  vol min/aver 0.739  load imb.: force  3.0%  pme mesh/force 0.577
           Step           Time
       34660000    69320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34650e+04    1.23593e+05    8.23404e+04    7.30507e+03   -2.26722e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55665e+04    7.32269e+05    1.13762e+06   -7.81790e+04   -9.42918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31148e+04   -7.31476e+06    1.50609e+06   -5.80868e+06    5.99082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10606e+02   -2.24563e+02    1.99313e+01    6.02067e-06


DD  step 34664999  vol min/aver 0.738  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       34665000    69330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33456e+04    1.23429e+05    8.19120e+04    7.40684e+03   -2.33806e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54510e+04    7.33670e+05    1.13336e+06   -7.81261e+04   -9.42330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32317e+04   -7.31300e+06    1.50102e+06   -5.81198e+06    5.99267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09561e+02   -2.24259e+02   -4.77585e+00    6.01167e-06


DD  step 34669999  vol min/aver 0.719  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       34670000    69340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37249e+04    1.22919e+05    8.22436e+04    7.48865e+03   -2.28398e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54291e+04    7.33372e+05    1.13838e+06   -7.80914e+04   -9.43187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26730e+04   -7.31657e+06    1.50006e+06   -5.81651e+06    5.99424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09364e+02   -2.24060e+02   -9.95233e+00    6.03883e-06


DD  step 34674999  vol min/aver 0.730  load imb.: force  2.3%  pme mesh/force 0.548
           Step           Time
       34675000    69350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34339e+04    1.22845e+05    8.19115e+04    7.33926e+03   -2.30355e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55680e+04    7.33536e+05    1.13612e+06   -7.83504e+04   -9.43337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27439e+04   -7.32126e+06    1.50342e+06   -5.81784e+06    5.99590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10056e+02   -2.25547e+02    1.39063e+01    6.02381e-06


DD  step 34679999  vol min/aver 0.715  load imb.: force  2.4%  pme mesh/force 0.540
           Step           Time
       34680000    69360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32448e+04    1.23856e+05    8.19882e+04    7.37527e+03   -2.28716e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57475e+04    7.33964e+05    1.13318e+06   -7.82089e+04   -9.42896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30056e+04   -7.31768e+06    1.50597e+06   -5.81171e+06    5.99758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10582e+02   -2.24734e+02   -2.66107e+01    6.06298e-06


DD  step 34684999  vol min/aver 0.717  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       34685000    69370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32832e+04    1.23962e+05    8.21420e+04    7.26594e+03   -2.28648e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55892e+04    7.33054e+05    1.13819e+06   -7.82440e+04   -9.43533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25922e+04   -7.32036e+06    1.50222e+06   -5.81814e+06    5.99932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09809e+02   -2.24936e+02    4.15124e+01    6.02035e-06


DD  step 34689999  vol min/aver 0.729  load imb.: force  3.3%  pme mesh/force 0.562
           Step           Time
       34690000    69380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38137e+04    1.24214e+05    8.19435e+04    7.23273e+03   -2.26510e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53521e+04    7.32778e+05    1.13671e+06   -7.81960e+04   -9.42753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31785e+04   -7.31316e+06    1.50872e+06   -5.80444e+06    6.00092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11149e+02   -2.24660e+02    1.38137e+01    5.98499e-06


DD  step 34694999  vol min/aver 0.730  load imb.: force  2.7%  pme mesh/force 0.550
           Step           Time
       34695000    69390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33577e+04    1.23847e+05    8.19107e+04    7.44716e+03   -2.29611e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58072e+04    7.33096e+05    1.13659e+06   -7.82113e+04   -9.42777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30348e+04   -7.31385e+06    1.50942e+06   -5.80443e+06    6.00266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11295e+02   -2.24748e+02    2.53500e+01    6.01836e-06


DD  step 34699999  vol min/aver 0.716  load imb.: force  1.9%  pme mesh/force 0.555
           Step           Time
       34700000    69400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36552e+04    1.24355e+05    8.16134e+04    7.42987e+03   -2.27015e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56533e+04    7.33316e+05    1.13532e+06   -7.80971e+04   -9.42641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32941e+04   -7.31258e+06    1.50442e+06   -5.80816e+06    6.00440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10263e+02   -2.24093e+02    2.78442e+00    6.05959e-06


DD  step 34704999  vol min/aver 0.728  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       34705000    69410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32641e+04    1.23250e+05    8.18345e+04    7.45937e+03   -2.26185e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55449e+04    7.33171e+05    1.13345e+06   -7.82688e+04   -9.43013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30956e+04   -7.31995e+06    1.50256e+06   -5.81739e+06    6.00605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09878e+02   -2.25078e+02   -1.64631e+01    6.03930e-06


DD  step 34709999  vol min/aver 0.742  load imb.: force  2.4%  pme mesh/force 0.551
           Step           Time
       34710000    69420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.25963e+04    1.22664e+05    8.24036e+04    7.31786e+03   -2.31886e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59429e+04    7.34274e+05    1.13877e+06   -7.80807e+04   -9.43172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29683e+04   -7.31605e+06    1.50365e+06   -5.81240e+06    6.00771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10105e+02   -2.23999e+02    1.09689e+01    5.98795e-06


DD  step 34714999  vol min/aver 0.701  load imb.: force  3.4%  pme mesh/force 0.565
           Step           Time
       34715000    69430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35653e+04    1.22766e+05    8.25599e+04    7.64339e+03   -2.31221e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53439e+04    7.33845e+05    1.13814e+06   -7.81553e+04   -9.43066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29423e+04   -7.31513e+06    1.50479e+06   -5.81034e+06    6.00947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10338e+02   -2.24427e+02    1.48259e+01    6.09228e-06


DD  step 34719999  vol min/aver 0.724  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       34720000    69440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32183e+04    1.24694e+05    8.20907e+04    7.29863e+03   -2.31375e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54714e+04    7.33849e+05    1.13289e+06   -7.82434e+04   -9.43067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30962e+04   -7.31944e+06    1.50538e+06   -5.81407e+06    6.01121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10460e+02   -2.24932e+02   -2.83346e+01    6.01038e-06


DD  step 34724999  vol min/aver 0.734  load imb.: force  2.4%  pme mesh/force 0.548
           Step           Time
       34725000    69450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.43831e+04    1.24278e+05    8.22256e+04    7.38967e+03   -2.28183e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55562e+04    7.33264e+05    1.13625e+06   -7.81501e+04   -9.42813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31101e+04   -7.31264e+06    1.50307e+06   -5.80958e+06    6.01291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09984e+02   -2.24397e+02   -1.10715e+01    5.97680e-06


DD  step 34729999  vol min/aver 0.733  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       34730000    69460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.43384e+04    1.23852e+05    8.22097e+04    7.40656e+03   -2.29551e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54603e+04    7.34226e+05    1.13818e+06   -7.81976e+04   -9.43164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33171e+04   -7.31380e+06    1.50546e+06   -5.80834e+06    6.01462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10477e+02   -2.24670e+02   -6.50642e+00    6.00836e-06


DD  step 34734999  vol min/aver 0.736  load imb.: force  2.7%  pme mesh/force 0.549
           Step           Time
       34735000    69470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28119e+04    1.23178e+05    8.23029e+04    7.34341e+03   -2.30583e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56318e+04    7.33756e+05    1.13562e+06   -7.82121e+04   -9.43048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32358e+04   -7.31788e+06    1.50247e+06   -5.81541e+06    6.01612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09860e+02   -2.24753e+02    2.10293e+01    6.06187e-06


DD  step 34739999  vol min/aver 0.743  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       34740000    69480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41305e+04    1.24026e+05    8.20019e+04    7.51498e+03   -2.26960e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55323e+04    7.33995e+05    1.13298e+06   -7.81800e+04   -9.42184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30126e+04   -7.30952e+06    1.50620e+06   -5.80332e+06    6.01798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10629e+02   -2.24568e+02    1.19889e+01    5.98153e-06


DD  step 34744999  vol min/aver 0.738  load imb.: force  3.4%  pme mesh/force 0.571
           Step           Time
       34745000    69490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35778e+04    1.22632e+05    8.25167e+04    7.46087e+03   -2.28687e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55345e+04    7.34316e+05    1.13777e+06   -7.81685e+04   -9.43289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27757e+04   -7.31734e+06    1.50118e+06   -5.81617e+06    6.01964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09594e+02   -2.24502e+02    1.27771e+00    6.04636e-06


DD  step 34749999  vol min/aver 0.725  load imb.: force  2.5%  pme mesh/force 0.548
           Step           Time
       34750000    69500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34622e+04    1.22832e+05    8.24753e+04    7.33145e+03   -2.29725e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54730e+04    7.33736e+05    1.13511e+06   -7.81535e+04   -9.43299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28875e+04   -7.32081e+06    1.50651e+06   -5.81430e+06    6.02119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10694e+02   -2.24416e+02   -3.10620e+01    6.08383e-06


DD  step 34754999  vol min/aver 0.715  load imb.: force  3.2%  pme mesh/force 0.541
           Step           Time
       34755000    69510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35641e+04    1.22829e+05    8.21668e+04    7.35960e+03   -2.29687e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54982e+04    7.33283e+05    1.13485e+06   -7.81609e+04   -9.42518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30239e+04   -7.31374e+06    1.50204e+06   -5.81170e+06    6.02294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09772e+02   -2.24459e+02   -3.55765e+00    6.11126e-06


DD  step 34759999  vol min/aver 0.741  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       34760000    69520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35427e+04    1.24225e+05    8.22189e+04    7.34590e+03   -2.27829e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53288e+04    7.33678e+05    1.13327e+06   -7.81252e+04   -9.42713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31384e+04   -7.31529e+06    1.50318e+06   -5.81210e+06    6.02464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10008e+02   -2.24254e+02   -4.91026e+01    6.06026e-06


DD  step 34764999  vol min/aver 0.721  load imb.: force  3.0%  pme mesh/force 0.575
           Step           Time
       34765000    69530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31287e+04    1.24019e+05    8.23528e+04    7.29107e+03   -2.28928e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55054e+04    7.33825e+05    1.13509e+06   -7.81262e+04   -9.42746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28370e+04   -7.31443e+06    1.49951e+06   -5.81492e+06    6.02636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09250e+02   -2.24260e+02   -1.64657e+01    6.03032e-06


DD  step 34769999  vol min/aver 0.715  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       34770000    69540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35221e+04    1.23939e+05    8.23425e+04    7.41556e+03   -2.29489e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54410e+04    7.33763e+05    1.13864e+06   -7.82214e+04   -9.43217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30483e+04   -7.31523e+06    1.50382e+06   -5.81141e+06    6.02810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10138e+02   -2.24806e+02    3.95435e+00    6.00309e-06

Writing checkpoint, step 34770450 at Mon Jan 16 12:32:32 2023



DD  step 34774999  vol min/aver 0.706  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       34775000    69550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36720e+04    1.23225e+05    8.21455e+04    7.42444e+03   -2.26439e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55488e+04    7.33443e+05    1.13785e+06   -7.81320e+04   -9.43338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31857e+04   -7.31765e+06    1.50152e+06   -5.81614e+06    6.02985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09664e+02   -2.24293e+02   -9.99023e+00    5.97157e-06


DD  step 34779999  vol min/aver 0.714  load imb.: force  2.5%  pme mesh/force 0.548
           Step           Time
       34780000    69560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32489e+04    1.24276e+05    8.24307e+04    7.47272e+03   -2.28772e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55022e+04    7.33004e+05    1.14435e+06   -7.81801e+04   -9.43563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26785e+04   -7.31373e+06    1.50262e+06   -5.81110e+06    6.03152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09893e+02   -2.24569e+02    1.23763e+02    6.03994e-06


DD  step 34784999  vol min/aver 0.741  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       34785000    69570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30197e+04    1.23247e+05    8.27502e+04    7.63772e+03   -2.29933e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55663e+04    7.33358e+05    1.14363e+06   -7.82081e+04   -9.44458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32669e+04   -7.32331e+06    1.50534e+06   -5.81797e+06    6.03304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10452e+02   -2.24730e+02    5.02039e+01    6.05117e-06


DD  step 34789999  vol min/aver 0.744  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       34790000    69580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.43017e+04    1.23465e+05    8.24704e+04    7.56230e+03   -2.28613e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53764e+04    7.33676e+05    1.13366e+06   -7.81644e+04   -9.42848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34203e+04   -7.31557e+06    1.50421e+06   -5.81137e+06    6.03486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10219e+02   -2.24479e+02   -5.22983e+01    6.07840e-06


DD  step 34794999  vol min/aver 0.716  load imb.: force  3.3%  pme mesh/force 0.565
           Step           Time
       34795000    69590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34674e+04    1.23119e+05    8.24612e+04    7.24600e+03   -2.30707e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59011e+04    7.33398e+05    1.13396e+06   -7.81562e+04   -9.42356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30600e+04   -7.31218e+06    1.50250e+06   -5.80968e+06    6.03649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09866e+02   -2.24432e+02    2.15127e+01    6.00586e-06


DD  step 34799999  vol min/aver 0.708  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       34800000    69600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33060e+04    1.23381e+05    8.24520e+04    7.42403e+03   -2.30122e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56488e+04    7.32911e+05    1.13095e+06   -7.80842e+04   -9.42450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32832e+04   -7.31624e+06    1.50295e+06   -5.81329e+06    6.03813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09959e+02   -2.24019e+02   -2.52990e+01    6.03191e-06


DD  step 34804999  vol min/aver 0.725  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       34805000    69610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35716e+04    1.22779e+05    8.22190e+04    7.45986e+03   -2.29271e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51499e+04    7.33016e+05    1.13625e+06   -7.82212e+04   -9.43547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26212e+04   -7.32355e+06    1.50519e+06   -5.81836e+06    6.03984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10422e+02   -2.24805e+02   -3.51744e+01    5.92920e-06


DD  step 34809999  vol min/aver 0.731  load imb.: force  3.3%  pme mesh/force 0.560
           Step           Time
       34810000    69620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38017e+04    1.23140e+05    8.19925e+04    7.36865e+03   -2.31175e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54599e+04    7.33872e+05    1.13582e+06   -7.81894e+04   -9.42840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27006e+04   -7.31556e+06    1.50168e+06   -5.81387e+06    6.04155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09699e+02   -2.24622e+02   -5.17799e+00    5.98749e-06


DD  step 34814999  vol min/aver 0.748  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       34815000    69630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37454e+04    1.22734e+05    8.20101e+04    7.53615e+03   -2.28463e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56651e+04    7.33684e+05    1.13315e+06   -7.81181e+04   -9.42357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29300e+04   -7.31308e+06    1.50037e+06   -5.81271e+06    6.04324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09427e+02   -2.24214e+02   -5.11004e+01    6.00650e-06


DD  step 34819999  vol min/aver 0.718  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       34820000    69640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33140e+04    1.23420e+05    8.24783e+04    7.30307e+03   -2.30405e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55860e+04    7.34399e+05    1.13386e+06   -7.81308e+04   -9.42799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30670e+04   -7.31573e+06    1.50367e+06   -5.81206e+06    6.04486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10108e+02   -2.24286e+02    3.04851e+00    6.04987e-06


DD  step 34824999  vol min/aver 0.720  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       34825000    69650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37516e+04    1.22884e+05    8.22245e+04    7.55229e+03   -2.24853e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56805e+04    7.34075e+05    1.13038e+06   -7.81710e+04   -9.42039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33185e+04   -7.31118e+06    1.50133e+06   -5.80985e+06    6.04657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09626e+02   -2.24517e+02   -7.70003e+01    6.04394e-06


DD  step 34829999  vol min/aver 0.737  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       34830000    69660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39872e+04    1.23369e+05    8.22328e+04    7.46868e+03   -2.27641e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55407e+04    7.34104e+05    1.14153e+06   -7.82391e+04   -9.43874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33554e+04   -7.31815e+06    1.50714e+06   -5.81100e+06    6.04824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10825e+02   -2.24907e+02    1.08094e+02    6.03308e-06


DD  step 34834999  vol min/aver 0.732  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       34835000    69670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33848e+04    1.23846e+05    8.20979e+04    7.53399e+03   -2.27996e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54522e+04    7.34283e+05    1.13321e+06   -7.82076e+04   -9.42780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25181e+04   -7.31648e+06    1.50562e+06   -5.81087e+06    6.04990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10509e+02   -2.24727e+02   -3.16994e+01    5.98276e-06


DD  step 34839999  vol min/aver 0.729  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       34840000    69680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41054e+04    1.23334e+05    8.23922e+04    7.40792e+03   -2.29282e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52792e+04    7.32924e+05    1.13869e+06   -7.81814e+04   -9.43320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29677e+04   -7.31721e+06    1.50468e+06   -5.81254e+06    6.05165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10315e+02   -2.24576e+02   -7.56610e+00    6.02123e-06


DD  step 34844999  vol min/aver 0.736  load imb.: force  2.5%  pme mesh/force 0.552
           Step           Time
       34845000    69690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36033e+04    1.23155e+05    8.23515e+04    7.35003e+03   -2.28548e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56237e+04    7.33101e+05    1.13225e+06   -7.80935e+04   -9.42685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28965e+04   -7.31747e+06    1.50173e+06   -5.81574e+06    6.05329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09708e+02   -2.24072e+02   -7.69464e+01    6.00962e-06


DD  step 34849999  vol min/aver 0.726  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       34850000    69700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34682e+04    1.22662e+05    8.24783e+04    7.67723e+03   -2.28122e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57228e+04    7.33564e+05    1.13626e+06   -7.82457e+04   -9.42839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33332e+04   -7.31428e+06    1.50624e+06   -5.80804e+06    6.05492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10638e+02   -2.24946e+02    3.78063e+01    6.05674e-06


DD  step 34854999  vol min/aver 0.728  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       34855000    69710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30696e+04    1.24059e+05    8.20686e+04    7.25782e+03   -2.26289e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57881e+04    7.33280e+05    1.13565e+06   -7.82244e+04   -9.43360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28159e+04   -7.32046e+06    1.50414e+06   -5.81633e+06    6.05669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10204e+02   -2.24823e+02    1.00261e+01    6.00126e-06


DD  step 34859999  vol min/aver 0.731  load imb.: force  3.5%  pme mesh/force 0.573
           Step           Time
       34860000    69720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34108e+04    1.23483e+05    8.22207e+04    7.29407e+03   -2.28912e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53032e+04    7.32122e+05    1.13797e+06   -7.81725e+04   -9.42936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29830e+04   -7.31563e+06    1.50248e+06   -5.81315e+06    6.05833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09862e+02   -2.24525e+02    5.07753e+00    6.03054e-06


DD  step 34864999  vol min/aver 0.728  load imb.: force  2.8%  pme mesh/force 0.551
           Step           Time
       34865000    69730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34385e+04    1.22528e+05    8.22298e+04    7.50441e+03   -2.28694e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58251e+04    7.33123e+05    1.14162e+06   -7.81950e+04   -9.44406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.23324e+04   -7.32653e+06    1.50293e+06   -5.82360e+06    6.06004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09955e+02   -2.24655e+02    4.49828e+01    6.05049e-06


DD  step 34869999  vol min/aver 0.726  load imb.: force  3.2%  pme mesh/force 0.552
           Step           Time
       34870000    69740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32814e+04    1.24121e+05    8.24254e+04    7.25758e+03   -2.27318e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55231e+04    7.34346e+05    1.13529e+06   -7.81689e+04   -9.42906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28287e+04   -7.31489e+06    1.50683e+06   -5.80806e+06    6.06171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10760e+02   -2.24505e+02    1.11766e+01    6.05459e-06


DD  step 34874999  vol min/aver 0.724  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       34875000    69750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34097e+04    1.22924e+05    8.19519e+04    7.32325e+03   -2.29011e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58064e+04    7.34015e+05    1.13348e+06   -7.81077e+04   -9.42334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30052e+04   -7.31243e+06    1.50089e+06   -5.81155e+06    6.06348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09534e+02   -2.24154e+02   -9.01915e+00    6.14415e-06


DD  step 34879999  vol min/aver 0.723  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       34880000    69760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32410e+04    1.24152e+05    8.22020e+04    7.13444e+03   -2.29113e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54737e+04    7.33491e+05    1.13726e+06   -7.81344e+04   -9.42883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30131e+04   -7.31391e+06    1.50015e+06   -5.81376e+06    6.06517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09381e+02   -2.24307e+02    4.61524e+01    6.07377e-06


DD  step 34884999  vol min/aver 0.728  load imb.: force  3.4%  pme mesh/force 0.565
           Step           Time
       34885000    69770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39757e+04    1.23473e+05    8.22874e+04    7.43505e+03   -2.29893e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54325e+04    7.33605e+05    1.13331e+06   -7.81461e+04   -9.42528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29457e+04   -7.31396e+06    1.50564e+06   -5.80831e+06    6.06686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10515e+02   -2.24374e+02   -1.15971e+01    6.04651e-06


DD  step 34889999  vol min/aver 0.728  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       34890000    69780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.24030e+04    1.22226e+05    8.23067e+04    7.29645e+03   -2.31325e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57817e+04    7.33595e+05    1.13443e+06   -7.81772e+04   -9.43098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29399e+04   -7.32131e+06    1.50401e+06   -5.81730e+06    6.06834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10179e+02   -2.24552e+02    1.55063e+01    6.01089e-06


DD  step 34894999  vol min/aver 0.719  load imb.: force  2.0%  pme mesh/force 0.551
           Step           Time
       34895000    69790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30164e+04    1.23310e+05    8.18282e+04    7.36510e+03   -2.28906e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55817e+04    7.33646e+05    1.13366e+06   -7.81825e+04   -9.42734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25792e+04   -7.31743e+06    1.50425e+06   -5.81318e+06    6.07013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10228e+02   -2.24583e+02   -7.30167e+00    6.02209e-06


DD  step 34899999  vol min/aver 0.732  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       34900000    69800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30343e+04    1.24164e+05    8.21317e+04    7.40570e+03   -2.31161e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54691e+04    7.33878e+05    1.13920e+06   -7.82914e+04   -9.43614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28246e+04   -7.31944e+06    1.50446e+06   -5.81498e+06    6.07192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10270e+02   -2.25208e+02    6.17406e+01    6.06809e-06


DD  step 34904999  vol min/aver 0.708  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       34905000    69810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37537e+04    1.23061e+05    8.21380e+04    7.33917e+03   -2.27748e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54515e+04    7.33116e+05    1.14134e+06   -7.82617e+04   -9.44086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28206e+04   -7.32288e+06    1.50702e+06   -5.81585e+06    6.07353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10800e+02   -2.25037e+02    3.10266e+01    6.07098e-06

Writing checkpoint, step 34906450 at Mon Jan 16 12:47:32 2023



DD  step 34909999  vol min/aver 0.724  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       34910000    69820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30559e+04    1.23763e+05    8.24768e+04    7.52696e+03   -2.28345e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56861e+04    7.34105e+05    1.13458e+06   -7.81559e+04   -9.42780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31055e+04   -7.31449e+06    1.50607e+06   -5.80842e+06    6.07530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10604e+02   -2.24430e+02    1.50707e+01    6.05343e-06


DD  step 34914999  vol min/aver 0.721  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       34915000    69830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35522e+04    1.23409e+05    8.24360e+04    7.14962e+03   -2.28211e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58327e+04    7.32862e+05    1.14066e+06   -7.82170e+04   -9.43195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29424e+04   -7.31415e+06    1.50377e+06   -5.81038e+06    6.07703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10128e+02   -2.24781e+02    7.28361e+01    6.10129e-06


DD  step 34919999  vol min/aver 0.729  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       34920000    69840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39993e+04    1.23034e+05    8.18043e+04    7.45375e+03   -2.30108e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55369e+04    7.33051e+05    1.13220e+06   -7.81136e+04   -9.42667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29896e+04   -7.31773e+06    1.50246e+06   -5.81528e+06    6.07866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09858e+02   -2.24188e+02   -9.06404e+01    5.97307e-06


DD  step 34924999  vol min/aver 0.725  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       34925000    69850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33711e+04    1.22540e+05    8.19222e+04    7.30260e+03   -2.28993e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54587e+04    7.35551e+05    1.13612e+06   -7.82313e+04   -9.43474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28690e+04   -7.32073e+06    1.50259e+06   -5.81813e+06    6.08039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09886e+02   -2.24863e+02   -8.24112e+00    6.07050e-06


DD  step 34929999  vol min/aver 0.708  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       34930000    69860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30901e+04    1.23543e+05    8.22711e+04    7.45022e+03   -2.32879e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54946e+04    7.34782e+05    1.13738e+06   -7.81397e+04   -9.43227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27987e+04   -7.31689e+06    1.50199e+06   -5.81490e+06    6.08206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09762e+02   -2.24337e+02    1.58156e+01    6.07171e-06


DD  step 34934999  vol min/aver 0.738  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       34935000    69870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37181e+04    1.23771e+05    8.19760e+04    7.45239e+03   -2.29564e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57683e+04    7.32655e+05    1.13249e+06   -7.80931e+04   -9.42252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30045e+04   -7.31273e+06    1.50373e+06   -5.80901e+06    6.08375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10120e+02   -2.24070e+02   -5.30241e+01    6.05129e-06


DD  step 34939999  vol min/aver 0.725  load imb.: force  6.3%  pme mesh/force 0.589
           Step           Time
       34940000    69880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31790e+04    1.23556e+05    8.21110e+04    7.35831e+03   -2.31702e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55098e+04    7.34117e+05    1.14237e+06   -7.82629e+04   -9.43797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29991e+04   -7.31820e+06    1.50219e+06   -5.81601e+06    6.08550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09804e+02   -2.25044e+02    5.99603e+01    6.07134e-06


DD  step 34944999  vol min/aver 0.736  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       34945000    69890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33596e+04    1.23446e+05    8.23777e+04    7.62635e+03   -2.28093e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55567e+04    7.33478e+05    1.13404e+06   -7.82201e+04   -9.42938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31637e+04   -7.31736e+06    1.50611e+06   -5.81126e+06    6.08718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10610e+02   -2.24798e+02   -7.97227e+01    5.95868e-06


DD  step 34949999  vol min/aver 0.744  load imb.: force  3.1%  pme mesh/force 0.555
           Step           Time
       34950000    69900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33152e+04    1.23150e+05    8.26976e+04    7.46886e+03   -2.31199e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53381e+04    7.33586e+05    1.13128e+06   -7.80622e+04   -9.41948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30612e+04   -7.31077e+06    1.49734e+06   -5.81343e+06    6.08896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08803e+02   -2.23893e+02   -3.58472e+01    6.09152e-06


DD  step 34954999  vol min/aver 0.708  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       34955000    69910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37982e+04    1.23604e+05    8.22925e+04    7.40333e+03   -2.28363e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54432e+04    7.32343e+05    1.13911e+06   -7.82789e+04   -9.43729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31592e+04   -7.32125e+06    1.50199e+06   -5.81927e+06    6.09058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09761e+02   -2.25137e+02    7.70924e+00    6.04369e-06


DD  step 34959999  vol min/aver 0.714  load imb.: force  3.6%  pme mesh/force 0.568
           Step           Time
       34960000    69920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38644e+04    1.22845e+05    8.27549e+04    7.23151e+03   -2.30979e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53757e+04    7.33091e+05    1.13430e+06   -7.81581e+04   -9.42912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26661e+04   -7.31824e+06    1.50315e+06   -5.81509e+06    6.09224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10001e+02   -2.24443e+02   -8.62457e+01    6.09370e-06


DD  step 34964999  vol min/aver 0.732  load imb.: force  3.2%  pme mesh/force 0.561
           Step           Time
       34965000    69930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31352e+04    1.22843e+05    8.21171e+04    7.53553e+03   -2.30793e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58114e+04    7.32952e+05    1.13849e+06   -7.81403e+04   -9.43037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31924e+04   -7.31551e+06    1.49936e+06   -5.81616e+06    6.09400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09218e+02   -2.24341e+02    3.01252e+01    6.17753e-06


DD  step 34969999  vol min/aver 0.712  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       34970000    69940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31821e+04    1.23579e+05    8.17954e+04    7.54847e+03   -2.31011e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58785e+04    7.33345e+05    1.13059e+06   -7.81395e+04   -9.42342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30246e+04   -7.31572e+06    1.50502e+06   -5.81070e+06    6.09578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10386e+02   -2.24336e+02   -2.46450e+01    6.05927e-06


DD  step 34974999  vol min/aver 0.709  load imb.: force  2.8%  pme mesh/force 0.549
           Step           Time
       34975000    69950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33124e+04    1.22775e+05    8.20586e+04    7.40655e+03   -2.29455e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57214e+04    7.35085e+05    1.13292e+06   -7.82053e+04   -9.42769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28969e+04   -7.31667e+06    1.50125e+06   -5.81542e+06    6.09744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09610e+02   -2.24713e+02   -2.12245e+00    6.06439e-06


DD  step 34979999  vol min/aver 0.721  load imb.: force  2.7%  pme mesh/force 0.543
           Step           Time
       34980000    69960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32254e+04    1.22560e+05    8.20130e+04    7.37356e+03   -2.26774e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58965e+04    7.34051e+05    1.13469e+06   -7.83247e+04   -9.43672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27239e+04   -7.32518e+06    1.50171e+06   -5.82347e+06    6.09910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09704e+02   -2.25400e+02    6.96991e+00    6.03941e-06


DD  step 34984999  vol min/aver 0.707  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       34985000    69970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35772e+04    1.23176e+05    8.22068e+04    7.08236e+03   -2.30395e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55223e+04    7.32864e+05    1.13758e+06   -7.81586e+04   -9.43095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31421e+04   -7.31700e+06    1.50257e+06   -5.81443e+06    6.10090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09881e+02   -2.24446e+02   -9.80316e-01    6.01942e-06


DD  step 34989999  vol min/aver 0.715  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       34990000    69980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30776e+04    1.22325e+05    8.17991e+04    7.41059e+03   -2.28508e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57975e+04    7.33353e+05    1.13877e+06   -7.81151e+04   -9.43236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32741e+04   -7.31752e+06    1.50720e+06   -5.81032e+06    6.10249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10836e+02   -2.24196e+02    2.76947e+01    6.05573e-06


DD  step 34994999  vol min/aver 0.701  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       34995000    69990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32579e+04    1.22513e+05    8.21154e+04    7.35825e+03   -2.30401e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56586e+04    7.34056e+05    1.13600e+06   -7.80554e+04   -9.42446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30408e+04   -7.31155e+06    1.50198e+06   -5.80957e+06    6.10429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09760e+02   -2.23854e+02   -2.03212e+00    6.04794e-06


DD  step 34999999  vol min/aver 0.718  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       35000000    70000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34220e+04    1.23114e+05    8.23316e+04    7.42192e+03   -2.28867e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51255e+04    7.31751e+05    1.13136e+06   -7.81745e+04   -9.42482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27501e+04   -7.31860e+06    1.50485e+06   -5.81375e+06    6.10587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10352e+02   -2.24537e+02   -3.83271e+01    6.05107e-06


DD  step 35004999  vol min/aver 0.729  load imb.: force  4.1%  pme mesh/force 0.568
           Step           Time
       35005000    70010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35595e+04    1.23682e+05    8.23700e+04    7.41333e+03   -2.31429e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52715e+04    7.32663e+05    1.13987e+06   -7.81234e+04   -9.43240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34474e+04   -7.31539e+06    1.50258e+06   -5.81280e+06    6.10772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09884e+02   -2.24244e+02    4.03923e+01    6.10296e-06


DD  step 35009999  vol min/aver 0.726  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       35010000    70020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38336e+04    1.23307e+05    8.20688e+04    7.41969e+03   -2.29516e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57061e+04    7.32873e+05    1.13164e+06   -7.82180e+04   -9.42552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30746e+04   -7.31677e+06    1.50221e+06   -5.81457e+06    6.10943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09807e+02   -2.24786e+02   -5.45173e+01    6.00790e-06


DD  step 35014999  vol min/aver 0.721  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       35015000    70030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38328e+04    1.22769e+05    8.23312e+04    7.48767e+03   -2.30550e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56156e+04    7.32798e+05    1.13674e+06   -7.81704e+04   -9.43186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28796e+04   -7.31863e+06    1.50602e+06   -5.81261e+06    6.11115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10593e+02   -2.24514e+02   -4.20887e+01    6.08315e-06


DD  step 35019999  vol min/aver 0.732  load imb.: force  3.0%  pme mesh/force 0.549
           Step           Time
       35020000    70040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35272e+04    1.23137e+05    8.21008e+04    7.44670e+03   -2.30159e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55937e+04    7.33189e+05    1.13754e+06   -7.81772e+04   -9.42930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30002e+04   -7.31496e+06    1.50466e+06   -5.81029e+06    6.11284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10313e+02   -2.24552e+02    2.12861e+01    6.07492e-06


DD  step 35024999  vol min/aver 0.707  load imb.: force  3.5%  pme mesh/force 0.573
           Step           Time
       35025000    70050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32439e+04    1.23538e+05    8.18360e+04    7.30044e+03   -2.31642e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54798e+04    7.33681e+05    1.13789e+06   -7.82259e+04   -9.43234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30017e+04   -7.31776e+06    1.50308e+06   -5.81468e+06    6.11457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09987e+02   -2.24832e+02    1.46242e+01    6.02167e-06


DD  step 35029999  vol min/aver 0.720  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       35030000    70060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35350e+04    1.23242e+05    8.22283e+04    7.33778e+03   -2.30066e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56006e+04    7.33834e+05    1.13749e+06   -7.81521e+04   -9.43334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30205e+04   -7.31821e+06    1.50556e+06   -5.81265e+06    6.11625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10498e+02   -2.24409e+02   -4.32965e+00    6.06697e-06


DD  step 35034999  vol min/aver 0.726  load imb.: force  3.0%  pme mesh/force 0.553
           Step           Time
       35035000    70070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35444e+04    1.23397e+05    8.20419e+04    7.28530e+03   -2.30123e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54561e+04    7.33784e+05    1.13770e+06   -7.81912e+04   -9.43628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31927e+04   -7.32107e+06    1.50469e+06   -5.81638e+06    6.11786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10319e+02   -2.24632e+02    1.19864e+01    6.04957e-06


DD  step 35039999  vol min/aver 0.715  load imb.: force  3.2%  pme mesh/force 0.559
           Step           Time
       35040000    70080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30246e+04    1.22488e+05    8.22278e+04    7.28526e+03   -2.32058e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56906e+04    7.34582e+05    1.13847e+06   -7.81997e+04   -9.43601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28286e+04   -7.32082e+06    1.50058e+06   -5.82024e+06    6.11950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09471e+02   -2.24681e+02    3.51397e+01    6.12876e-06

Writing checkpoint, step 35042250 at Mon Jan 16 13:02:32 2023



DD  step 35044999  vol min/aver 0.723  load imb.: force  3.5%  pme mesh/force 0.598
           Step           Time
       35045000    70090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39660e+04    1.23240e+05    8.17719e+04    7.48550e+03   -2.32523e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57107e+04    7.34175e+05    1.13190e+06   -7.81307e+04   -9.42463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31982e+04   -7.31456e+06    1.50397e+06   -5.81059e+06    6.12129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10170e+02   -2.24285e+02   -3.78659e+01    6.03499e-06


DD  step 35049999  vol min/aver 0.721  load imb.: force  3.5%  pme mesh/force 0.564
           Step           Time
       35050000    70100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37996e+04    1.23572e+05    8.23408e+04    7.16259e+03   -2.30940e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55852e+04    7.34023e+05    1.13772e+06   -7.81165e+04   -9.43240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30397e+04   -7.31637e+06    1.50727e+06   -5.80910e+06    6.12301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10850e+02   -2.24204e+02    5.56157e+00    6.11463e-06


DD  step 35054999  vol min/aver 0.714  load imb.: force  3.0%  pme mesh/force 0.551
           Step           Time
       35055000    70110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32494e+04    1.22852e+05    8.19069e+04    7.32320e+03   -2.29096e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56173e+04    7.32623e+05    1.13647e+06   -7.81808e+04   -9.43134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26697e+04   -7.31972e+06    1.49974e+06   -5.81998e+06    6.12470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09298e+02   -2.24573e+02    3.37437e+00    6.10225e-06


DD  step 35059999  vol min/aver 0.719  load imb.: force  4.0%  pme mesh/force 0.576
           Step           Time
       35060000    70120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32766e+04    1.22302e+05    8.21961e+04    7.19384e+03   -2.28965e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57136e+04    7.33489e+05    1.13423e+06   -7.81501e+04   -9.42584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32342e+04   -7.31525e+06    1.50086e+06   -5.81439e+06    6.12640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09528e+02   -2.24397e+02   -3.41753e+00    6.03382e-06


DD  step 35064999  vol min/aver 0.715  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       35065000    70130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36679e+04    1.22210e+05    8.18411e+04    7.34705e+03   -2.28977e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52905e+04    7.33290e+05    1.13561e+06   -7.81160e+04   -9.43100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30403e+04   -7.31971e+06    1.50308e+06   -5.81663e+06    6.12796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09987e+02   -2.24202e+02   -6.29843e+01    6.11591e-06


DD  step 35069999  vol min/aver 0.728  load imb.: force  3.2%  pme mesh/force 0.593
           Step           Time
       35070000    70140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35806e+04    1.23675e+05    8.24056e+04    7.50993e+03   -2.27650e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54563e+04    7.32971e+05    1.14030e+06   -7.81488e+04   -9.43571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31492e+04   -7.31757e+06    1.50481e+06   -5.81276e+06    6.12975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10342e+02   -2.24389e+02    1.64541e+01    6.09532e-06


DD  step 35074999  vol min/aver 0.730  load imb.: force  4.2%  pme mesh/force 0.584
           Step           Time
       35075000    70150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30184e+04    1.22677e+05    8.23274e+04    7.34174e+03   -2.28095e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53624e+04    7.32214e+05    1.13795e+06   -7.80813e+04   -9.43436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32353e+04   -7.32112e+06    1.50027e+06   -5.82085e+06    6.13142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09407e+02   -2.24003e+02   -4.04757e+01    6.09530e-06


DD  step 35079999  vol min/aver 0.723  load imb.: force  3.2%  pme mesh/force 0.574
           Step           Time
       35080000    70160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27526e+04    1.22682e+05    8.22163e+04    7.30574e+03   -2.27774e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60380e+04    7.33601e+05    1.13875e+06   -7.81798e+04   -9.43098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30512e+04   -7.31553e+06    1.50149e+06   -5.81405e+06    6.13318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09658e+02   -2.24567e+02    9.11439e+01    6.10439e-06


DD  step 35084999  vol min/aver 0.719  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       35085000    70170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38350e+04    1.21727e+05    8.21255e+04    7.52874e+03   -2.27514e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53534e+04    7.33362e+05    1.13793e+06   -7.81743e+04   -9.43355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27711e+04   -7.31984e+06    1.50260e+06   -5.81724e+06    6.13470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09888e+02   -2.24536e+02   -1.79906e+01    6.12277e-06


DD  step 35089999  vol min/aver 0.727  load imb.: force  2.0%  pme mesh/force 0.550
           Step           Time
       35090000    70180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34659e+04    1.23838e+05    8.25584e+04    7.53583e+03   -2.30982e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57486e+04    7.33735e+05    1.13746e+06   -7.80892e+04   -9.42910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32348e+04   -7.31271e+06    1.50701e+06   -5.80570e+06    6.13659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10797e+02   -2.24048e+02    8.79889e+00    6.10531e-06


DD  step 35094999  vol min/aver 0.731  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       35095000    70190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33245e+04    1.23542e+05    8.23588e+04    7.57636e+03   -2.27004e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54769e+04    7.34168e+05    1.13249e+06   -7.82173e+04   -9.42553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27089e+04   -7.31480e+06    1.50025e+06   -5.81454e+06    6.13837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09404e+02   -2.24783e+02   -2.67044e+01    6.08443e-06


DD  step 35099999  vol min/aver 0.733  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       35100000    70200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27043e+04    1.22915e+05    8.19898e+04    7.33481e+03   -2.28171e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59145e+04    7.34691e+05    1.14398e+06   -7.81730e+04   -9.44142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32305e+04   -7.31965e+06    1.50555e+06   -5.81411e+06    6.13998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10495e+02   -2.24528e+02    7.34939e+01    6.11049e-06


DD  step 35104999  vol min/aver 0.715  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       35105000    70210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32620e+04    1.23428e+05    8.26080e+04    7.39578e+03   -2.31936e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57442e+04    7.33282e+05    1.13383e+06   -7.81672e+04   -9.42638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29647e+04   -7.31522e+06    1.50588e+06   -5.80935e+06    6.14159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10564e+02   -2.24495e+02    9.17764e+00    6.08208e-06


DD  step 35109999  vol min/aver 0.702  load imb.: force  2.6%  pme mesh/force 0.547
           Step           Time
       35110000    70220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34718e+04    1.23399e+05    8.23362e+04    7.60127e+03   -2.27431e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56186e+04    7.32798e+05    1.13955e+06   -7.82015e+04   -9.43586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28396e+04   -7.31920e+06    1.50360e+06   -5.81560e+06    6.14331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10093e+02   -2.24692e+02    1.78332e+01    6.16008e-06


DD  step 35114999  vol min/aver 0.688  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       35115000    70230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28940e+04    1.23289e+05    8.25718e+04    7.40902e+03   -2.27037e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55006e+04    7.35034e+05    1.13389e+06   -7.81160e+04   -9.42936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32623e+04   -7.31634e+06    1.50308e+06   -5.81326e+06    6.14499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09987e+02   -2.24202e+02   -7.92867e+00    6.06909e-06


DD  step 35119999  vol min/aver 0.724  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       35120000    70240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31487e+04    1.23524e+05    8.23632e+04    7.29623e+03   -2.30190e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58905e+04    7.34703e+05    1.13561e+06   -7.82108e+04   -9.42989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27932e+04   -7.31579e+06    1.49948e+06   -5.81631e+06    6.14683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09244e+02   -2.24745e+02    5.74410e+01    6.06810e-06


DD  step 35124999  vol min/aver 0.696  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       35125000    70250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35380e+04    1.22740e+05    8.27898e+04    7.63648e+03   -2.29510e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57006e+04    7.34633e+05    1.13144e+06   -7.81677e+04   -9.42860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27718e+04   -7.31846e+06    1.50400e+06   -5.81446e+06    6.14846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10177e+02   -2.24498e+02   -7.98965e+01    6.03899e-06


DD  step 35129999  vol min/aver 0.690  load imb.: force  3.2%  pme mesh/force 0.575
           Step           Time
       35130000    70260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26471e+04    1.23245e+05    8.26863e+04    7.56524e+03   -2.32807e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56061e+04    7.33649e+05    1.13512e+06   -7.82223e+04   -9.42587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28325e+04   -7.31402e+06    1.50274e+06   -5.81128e+06    6.15019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09916e+02   -2.24811e+02    4.42635e+01    6.09939e-06


DD  step 35134999  vol min/aver 0.708  load imb.: force  3.8%  pme mesh/force 0.558
           Step           Time
       35135000    70270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36346e+04    1.24357e+05    8.19951e+04    7.56473e+03   -2.31097e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54420e+04    7.31799e+05    1.13548e+06   -7.80780e+04   -9.43029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28506e+04   -7.31836e+06    1.50335e+06   -5.81501e+06    6.15198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10042e+02   -2.23983e+02   -3.08426e+01    6.07620e-06


DD  step 35139999  vol min/aver 0.723  load imb.: force  3.1%  pme mesh/force 0.552
           Step           Time
       35140000    70280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34386e+04    1.23977e+05    8.20111e+04    7.34617e+03   -2.31787e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57251e+04    7.33683e+05    1.13263e+06   -7.80994e+04   -9.42866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28266e+04   -7.31830e+06    1.50266e+06   -5.81564e+06    6.15370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09899e+02   -2.24106e+02   -3.20932e+01    6.07202e-06


DD  step 35144999  vol min/aver 0.733  load imb.: force  3.9%  pme mesh/force 0.565
           Step           Time
       35145000    70290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33290e+04    1.23201e+05    8.27269e+04    7.41521e+03   -2.29256e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55487e+04    7.33679e+05    1.13456e+06   -7.81934e+04   -9.42865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29083e+04   -7.31641e+06    1.50448e+06   -5.81193e+06    6.15537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10275e+02   -2.24645e+02   -8.37540e-01    6.06745e-06


DD  step 35149999  vol min/aver 0.723  load imb.: force  2.5%  pme mesh/force 0.548
           Step           Time
       35150000    70300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34037e+04    1.23603e+05    8.21494e+04    7.42254e+03   -2.29630e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58041e+04    7.33835e+05    1.13567e+06   -7.82071e+04   -9.42717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31611e+04   -7.31328e+06    1.50034e+06   -5.81294e+06    6.15708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09422e+02   -2.24724e+02    5.17131e+00    6.11793e-06


DD  step 35154999  vol min/aver 0.714  load imb.: force  2.2%  pme mesh/force 0.551
           Step           Time
       35155000    70310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37237e+04    1.23120e+05    8.23425e+04    7.40218e+03   -2.32218e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53499e+04    7.33346e+05    1.13757e+06   -7.80740e+04   -9.43314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31288e+04   -7.31846e+06    1.50458e+06   -5.81388e+06    6.15861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10295e+02   -2.23961e+02   -4.46916e+01    6.06999e-06


DD  step 35159999  vol min/aver 0.711  load imb.: force  2.3%  pme mesh/force 0.581
           Step           Time
       35160000    70320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33295e+04    1.22723e+05    8.20346e+04    7.50015e+03   -2.29269e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57543e+04    7.33747e+05    1.14090e+06   -7.82540e+04   -9.43852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29039e+04   -7.32080e+06    1.50572e+06   -5.81508e+06    6.16034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10531e+02   -2.24993e+02    4.62886e+01    6.10599e-06


DD  step 35164999  vol min/aver 0.739  load imb.: force  3.0%  pme mesh/force 0.556
           Step           Time
       35165000    70330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34637e+04    1.22541e+05    8.22762e+04    7.35941e+03   -2.26753e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55776e+04    7.33882e+05    1.13564e+06   -7.82855e+04   -9.42976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29957e+04   -7.31699e+06    1.50339e+06   -5.81360e+06    6.16209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10049e+02   -2.25174e+02    2.28787e+01    6.09499e-06


DD  step 35169999  vol min/aver 0.732  load imb.: force  5.0%  pme mesh/force 0.579
           Step           Time
       35170000    70340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31656e+04    1.23432e+05    8.23606e+04    7.38811e+03   -2.32002e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57103e+04    7.34442e+05    1.13526e+06   -7.82819e+04   -9.43193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29585e+04   -7.31870e+06    1.50285e+06   -5.81585e+06    6.16374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09938e+02   -2.25154e+02    1.67047e+01    6.04594e-06


DD  step 35174999  vol min/aver 0.711  load imb.: force  2.7%  pme mesh/force 0.546
           Step           Time
       35175000    70350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30241e+04    1.22916e+05    8.26103e+04    7.38452e+03   -2.28235e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57853e+04    7.33928e+05    1.13880e+06   -7.82273e+04   -9.43520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31673e+04   -7.31863e+06    1.50710e+06   -5.81153e+06    6.16547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10816e+02   -2.24840e+02    2.65142e+01    6.06203e-06

Writing checkpoint, step 35177900 at Mon Jan 16 13:17:32 2023



DD  step 35179999  vol min/aver 0.730  load imb.: force  3.0%  pme mesh/force 0.555
           Step           Time
       35180000    70360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34976e+04    1.23361e+05    8.25836e+04    7.59037e+03   -2.31274e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54549e+04    7.34012e+05    1.13395e+06   -7.81587e+04   -9.42699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27765e+04   -7.31506e+06    1.50570e+06   -5.80935e+06    6.16719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10527e+02   -2.24446e+02   -9.21378e+00    6.14451e-06


DD  step 35184999  vol min/aver 0.721  load imb.: force  3.3%  pme mesh/force 0.569
           Step           Time
       35185000    70370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37892e+04    1.23224e+05    8.19071e+04    7.29111e+03   -2.30795e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53327e+04    7.32976e+05    1.13487e+06   -7.81262e+04   -9.42468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28342e+04   -7.31367e+06    1.50452e+06   -5.80914e+06    6.16878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10284e+02   -2.24260e+02   -3.19663e+01    6.09125e-06


DD  step 35189999  vol min/aver 0.740  load imb.: force  3.9%  pme mesh/force 0.572
           Step           Time
       35190000    70380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34390e+04    1.22692e+05    8.24378e+04    7.40809e+03   -2.29897e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57679e+04    7.33813e+05    1.13725e+06   -7.81705e+04   -9.43560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26137e+04   -7.32134e+06    1.50356e+06   -5.81778e+06    6.17055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10086e+02   -2.24514e+02   -2.38352e+01    6.12035e-06


DD  step 35194999  vol min/aver 0.725  load imb.: force  3.5%  pme mesh/force 0.581
           Step           Time
       35195000    70390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36573e+04    1.22685e+05    8.21933e+04    7.50742e+03   -2.30811e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56724e+04    7.34467e+05    1.13886e+06   -7.82754e+04   -9.43808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28636e+04   -7.32153e+06    1.50252e+06   -5.81902e+06    6.17237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09870e+02   -2.25116e+02    3.50791e+01    6.10582e-06


DD  step 35199999  vol min/aver 0.712  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       35200000    70400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39391e+04    1.23804e+05    8.22046e+04    7.44575e+03   -2.30255e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56688e+04    7.33166e+05    1.13767e+06   -7.82515e+04   -9.43172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30100e+04   -7.31608e+06    1.50582e+06   -5.81026e+06    6.17404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10552e+02   -2.24979e+02    2.91109e+01    6.15335e-06


DD  step 35204999  vol min/aver 0.715  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       35205000    70410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32924e+04    1.23363e+05    8.23636e+04    7.55681e+03   -2.33433e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57276e+04    7.33422e+05    1.13948e+06   -7.82213e+04   -9.43399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25417e+04   -7.31780e+06    1.50223e+06   -5.81558e+06    6.17568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09811e+02   -2.24805e+02    5.62898e+01    6.10173e-06


DD  step 35209999  vol min/aver 0.724  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       35210000    70420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32544e+04    1.23962e+05    8.22493e+04    7.34867e+03   -2.31262e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57612e+04    7.33081e+05    1.12856e+06   -7.82194e+04   -9.41414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27621e+04   -7.30850e+06    1.50421e+06   -5.80430e+06    6.17728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10219e+02   -2.24795e+02   -5.78223e+00    6.05809e-06


DD  step 35214999  vol min/aver 0.711  load imb.: force  2.9%  pme mesh/force 0.552
           Step           Time
       35215000    70430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32766e+04    1.23459e+05    8.23151e+04    7.28678e+03   -2.31975e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56027e+04    7.32950e+05    1.13869e+06   -7.80402e+04   -9.43121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31447e+04   -7.31572e+06    1.50145e+06   -5.81427e+06    6.17896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09650e+02   -2.23767e+02    8.60115e+00    6.11066e-06


DD  step 35219999  vol min/aver 0.721  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       35220000    70440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34459e+04    1.23885e+05    8.25082e+04    7.43301e+03   -2.32870e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52875e+04    7.33628e+05    1.13390e+06   -7.81542e+04   -9.42279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29701e+04   -7.31117e+06    1.50414e+06   -5.80703e+06    6.18062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10205e+02   -2.24421e+02   -1.48787e+01    6.12494e-06


DD  step 35224999  vol min/aver 0.723  load imb.: force  4.3%  pme mesh/force 0.592
           Step           Time
       35225000    70450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29229e+04    1.22715e+05    8.21834e+04    7.56048e+03   -2.25420e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57575e+04    7.35030e+05    1.13812e+06   -7.81210e+04   -9.43336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32531e+04   -7.31649e+06    1.50315e+06   -5.81334e+06    6.18233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10001e+02   -2.24230e+02    3.75414e+01    6.19252e-06


DD  step 35229999  vol min/aver 0.720  load imb.: force  3.1%  pme mesh/force 0.586
           Step           Time
       35230000    70460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40128e+04    1.23405e+05    8.17326e+04    7.44670e+03   -2.30459e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53203e+04    7.32617e+05    1.13794e+06   -7.80230e+04   -9.42852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28959e+04   -7.31423e+06    1.50427e+06   -5.80995e+06    6.18401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10233e+02   -2.23668e+02   -3.02408e+01    6.11500e-06


DD  step 35234999  vol min/aver 0.710  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       35235000    70470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35629e+04    1.22849e+05    8.28056e+04    7.38455e+03   -2.30190e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57418e+04    7.32705e+05    1.14328e+06   -7.82472e+04   -9.43562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33958e+04   -7.31516e+06    1.50217e+06   -5.81298e+06    6.18572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09799e+02   -2.24954e+02    9.34531e+01    6.11489e-06


DD  step 35239999  vol min/aver 0.740  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       35240000    70480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38921e+04    1.23442e+05    8.22342e+04    7.19181e+03   -2.29499e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54911e+04    7.32585e+05    1.13680e+06   -7.82002e+04   -9.42864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31803e+04   -7.31498e+06    1.50302e+06   -5.81196e+06    6.18741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09974e+02   -2.24685e+02   -9.98706e+00    6.11595e-06


DD  step 35244999  vol min/aver 0.734  load imb.: force  3.1%  pme mesh/force 0.571
           Step           Time
       35245000    70490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31492e+04    1.22394e+05    8.17873e+04    7.48132e+03   -2.30255e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58780e+04    7.35361e+05    1.13628e+06   -7.82384e+04   -9.42932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29482e+04   -7.31531e+06    1.50200e+06   -5.81331e+06    6.18919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09763e+02   -2.24904e+02    2.01071e+01    6.08093e-06


DD  step 35249999  vol min/aver 0.725  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       35250000    70500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39081e+04    1.22857e+05    8.22630e+04    7.52513e+03   -2.28901e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54357e+04    7.32503e+05    1.13727e+06   -7.82170e+04   -9.42929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31390e+04   -7.31549e+06    1.50263e+06   -5.81286e+06    6.19080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09893e+02   -2.24781e+02   -2.90225e+01    6.10562e-06


DD  step 35254999  vol min/aver 0.720  load imb.: force  2.8%  pme mesh/force 0.548
           Step           Time
       35255000    70510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37517e+04    1.23336e+05    8.21629e+04    7.27490e+03   -2.29037e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56129e+04    7.34264e+05    1.13645e+06   -7.82166e+04   -9.43008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27964e+04   -7.31555e+06    1.50157e+06   -5.81398e+06    6.19260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09675e+02   -2.24779e+02    1.42492e+01    6.12932e-06


DD  step 35259999  vol min/aver 0.698  load imb.: force  2.2%  pme mesh/force 0.547
           Step           Time
       35260000    70520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35971e+04    1.22565e+05    8.23745e+04    7.26660e+03   -2.28839e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57084e+04    7.34417e+05    1.13408e+06   -7.81136e+04   -9.42844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30571e+04   -7.31637e+06    1.50711e+06   -5.80926e+06    6.19414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10818e+02   -2.24188e+02   -1.57773e+01    6.15578e-06


DD  step 35264999  vol min/aver 0.720  load imb.: force  3.6%  pme mesh/force 0.547
           Step           Time
       35265000    70530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36302e+04    1.23419e+05    8.25669e+04    7.35993e+03   -2.31097e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56871e+04    7.31475e+05    1.13797e+06   -7.81946e+04   -9.43114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31944e+04   -7.31714e+06    1.49855e+06   -5.81858e+06    6.19598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09053e+02   -2.24652e+02   -5.43292e+00    6.10584e-06


DD  step 35269999  vol min/aver 0.741  load imb.: force  2.5%  pme mesh/force 0.552
           Step           Time
       35270000    70540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39402e+04    1.23130e+05    8.28456e+04    7.38958e+03   -2.30320e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56683e+04    7.33236e+05    1.14043e+06   -7.82298e+04   -9.43808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30909e+04   -7.31961e+06    1.50273e+06   -5.81688e+06    6.19765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09915e+02   -2.24854e+02    3.47778e+01    6.10244e-06


DD  step 35274999  vol min/aver 0.732  load imb.: force  2.9%  pme mesh/force 0.556
           Step           Time
       35275000    70550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36251e+04    1.23032e+05    8.23060e+04    7.29612e+03   -2.28360e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53552e+04    7.33749e+05    1.13980e+06   -7.82865e+04   -9.43967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25027e+04   -7.32313e+06    1.50139e+06   -5.82173e+06    6.19933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09639e+02   -2.25180e+02    3.05943e+01    6.11442e-06


DD  step 35279999  vol min/aver 0.723  load imb.: force  2.4%  pme mesh/force 0.572
           Step           Time
       35280000    70560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30165e+04    1.22615e+05    8.28300e+04    7.37355e+03   -2.30249e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57880e+04    7.34238e+05    1.13526e+06   -7.81386e+04   -9.43314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29219e+04   -7.32026e+06    1.50386e+06   -5.81640e+06    6.20096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10147e+02   -2.24331e+02   -2.04174e+01    6.12528e-06


DD  step 35284999  vol min/aver 0.726  load imb.: force  3.0%  pme mesh/force 0.553
           Step           Time
       35285000    70570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32013e+04    1.23331e+05    8.25066e+04    7.30113e+03   -2.31742e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57287e+04    7.34968e+05    1.13425e+06   -7.81715e+04   -9.43191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26475e+04   -7.31932e+06    1.50298e+06   -5.81634e+06    6.20261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09967e+02   -2.24519e+02   -1.69161e+01    6.12976e-06


DD  step 35289999  vol min/aver 0.724  load imb.: force  3.6%  pme mesh/force 0.575
           Step           Time
       35290000    70580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30425e+04    1.23690e+05    8.25510e+04    7.34488e+03   -2.30604e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55624e+04    7.33657e+05    1.13501e+06   -7.80921e+04   -9.42584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.37713e+04   -7.31236e+06    1.50134e+06   -5.81102e+06    6.20436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09627e+02   -2.24064e+02    1.11383e+01    6.10466e-06


DD  step 35294999  vol min/aver 0.729  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       35295000    70590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33374e+04    1.23720e+05    8.26487e+04    7.49264e+03   -2.26899e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57954e+04    7.32215e+05    1.13647e+06   -7.81804e+04   -9.42685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28665e+04   -7.31318e+06    1.50259e+06   -5.81058e+06    6.20603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09886e+02   -2.24571e+02    1.91927e+01    6.06252e-06


DD  step 35299999  vol min/aver 0.726  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       35300000    70600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40595e+04    1.23263e+05    8.24196e+04    7.33826e+03   -2.33515e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56564e+04    7.33136e+05    1.13064e+06   -7.81690e+04   -9.42127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29917e+04   -7.31328e+06    1.50334e+06   -5.80994e+06    6.20779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10041e+02   -2.24505e+02   -3.46524e+01    6.02206e-06


DD  step 35304999  vol min/aver 0.739  load imb.: force  2.8%  pme mesh/force 0.550
           Step           Time
       35305000    70610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38402e+04    1.23094e+05    8.26978e+04    7.20025e+03   -2.33475e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55568e+04    7.34038e+05    1.13230e+06   -7.82199e+04   -9.42774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31197e+04   -7.31746e+06    1.50518e+06   -5.81228e+06    6.20945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10420e+02   -2.24797e+02   -4.00654e+01    6.07506e-06


DD  step 35309999  vol min/aver 0.727  load imb.: force  3.5%  pme mesh/force 0.570
           Step           Time
       35310000    70620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41126e+04    1.23610e+05    8.23638e+04    7.46337e+03   -2.30786e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52779e+04    7.33111e+05    1.13738e+06   -7.82082e+04   -9.43025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26398e+04   -7.31558e+06    1.50119e+06   -5.81439e+06    6.21115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09597e+02   -2.24730e+02   -3.37348e+01    6.08203e-06

Writing checkpoint, step 35313500 at Mon Jan 16 13:32:32 2023



DD  step 35314999  vol min/aver 0.723  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       35315000    70630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34708e+04    1.22308e+05    8.25380e+04    7.39047e+03   -2.30534e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59132e+04    7.33668e+05    1.14003e+06   -7.81210e+04   -9.43268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33184e+04   -7.31521e+06    1.50502e+06   -5.81019e+06    6.21277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10387e+02   -2.24230e+02    6.64886e+01    6.06998e-06


DD  step 35319999  vol min/aver 0.730  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       35320000    70640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29654e+04    1.23477e+05    8.22891e+04    7.43626e+03   -2.33460e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56638e+04    7.33462e+05    1.13855e+06   -7.81625e+04   -9.43754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26811e+04   -7.32252e+06    1.50126e+06   -5.82126e+06    6.21455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09612e+02   -2.24468e+02   -1.72426e+01    6.09930e-06


DD  step 35324999  vol min/aver 0.728  load imb.: force  3.7%  pme mesh/force 0.573
           Step           Time
       35325000    70650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39905e+04    1.24201e+05    8.21897e+04    7.57053e+03   -2.34094e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52574e+04    7.32942e+05    1.13221e+06   -7.81615e+04   -9.42245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26068e+04   -7.31306e+06    1.50502e+06   -5.80804e+06    6.21628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10387e+02   -2.24462e+02   -3.36333e+01    6.17600e-06


DD  step 35329999  vol min/aver 0.711  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       35330000    70660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37373e+04    1.23646e+05    8.25578e+04    7.58709e+03   -2.32276e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56175e+04    7.34249e+05    1.13776e+06   -7.81906e+04   -9.43143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30331e+04   -7.31466e+06    1.50241e+06   -5.81224e+06    6.21798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09849e+02   -2.24629e+02    1.59142e+01    6.09673e-06


DD  step 35334999  vol min/aver 0.721  load imb.: force  2.4%  pme mesh/force 0.577
           Step           Time
       35335000    70670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37931e+04    1.23338e+05    8.26816e+04    7.73802e+03   -2.32601e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53291e+04    7.33244e+05    1.13072e+06   -7.81284e+04   -9.42338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32995e+04   -7.31463e+06    1.50232e+06   -5.81231e+06    6.21965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09829e+02   -2.24272e+02   -4.65723e+01    6.07509e-06


DD  step 35339999  vol min/aver 0.716  load imb.: force  2.8%  pme mesh/force 0.577
           Step           Time
       35340000    70680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33410e+04    1.23287e+05    8.21739e+04    7.43485e+03   -2.33289e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55209e+04    7.33093e+05    1.13607e+06   -7.81595e+04   -9.43696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25783e+04   -7.32495e+06    1.50358e+06   -5.82136e+06    6.22135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10090e+02   -2.24451e+02   -3.00991e+01    6.11701e-06


DD  step 35344999  vol min/aver 0.708  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       35345000    70690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31810e+04    1.22476e+05    8.23408e+04    7.47544e+03   -2.28208e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56454e+04    7.33209e+05    1.13586e+06   -7.80945e+04   -9.43419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27945e+04   -7.32212e+06    1.50013e+06   -5.82199e+06    6.22311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09378e+02   -2.24078e+02   -1.05188e+01    6.08924e-06


DD  step 35349999  vol min/aver 0.723  load imb.: force  3.6%  pme mesh/force 0.557
           Step           Time
       35350000    70700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37030e+04    1.23653e+05    8.20079e+04    7.38050e+03   -2.29186e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57243e+04    7.33028e+05    1.13935e+06   -7.82948e+04   -9.42965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29659e+04   -7.31305e+06    1.50505e+06   -5.80801e+06    6.22489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10392e+02   -2.25228e+02    6.95301e+01    6.10510e-06


DD  step 35354999  vol min/aver 0.722  load imb.: force  2.9%  pme mesh/force 0.580
           Step           Time
       35355000    70710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34051e+04    1.23744e+05    8.22418e+04    7.19909e+03   -2.30204e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54738e+04    7.33288e+05    1.13243e+06   -7.81388e+04   -9.42117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28678e+04   -7.31168e+06    1.50218e+06   -5.80950e+06    6.22654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09801e+02   -2.24332e+02   -9.33531e+00    6.08089e-06


DD  step 35359999  vol min/aver 0.704  load imb.: force  3.3%  pme mesh/force 0.576
           Step           Time
       35360000    70720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34513e+04    1.24487e+05    8.20288e+04    7.37727e+03   -2.35042e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53061e+04    7.33204e+05    1.14016e+06   -7.81447e+04   -9.43526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30532e+04   -7.31785e+06    1.50616e+06   -5.81169e+06    6.22814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10622e+02   -2.24366e+02    2.82437e+01    6.09423e-06


DD  step 35364999  vol min/aver 0.720  load imb.: force  3.3%  pme mesh/force 0.582
           Step           Time
       35365000    70730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.46377e+04    1.22606e+05    8.23677e+04    7.31800e+03   -2.33127e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57683e+04    7.33547e+05    1.13603e+06   -7.81330e+04   -9.43027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24590e+04   -7.31698e+06    1.50491e+06   -5.81206e+06    6.22988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10364e+02   -2.24299e+02   -2.73575e+01    6.04202e-06


DD  step 35369999  vol min/aver 0.718  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       35370000    70740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28570e+04    1.23227e+05    8.23792e+04    7.24265e+03   -2.33283e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59065e+04    7.34146e+05    1.14058e+06   -7.82288e+04   -9.43954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29717e+04   -7.32178e+06    1.50675e+06   -5.81504e+06    6.23147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10742e+02   -2.24849e+02    6.30703e+01    6.09855e-06


DD  step 35374999  vol min/aver 0.707  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       35375000    70750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34713e+04    1.23621e+05    8.26292e+04    7.45100e+03   -2.29371e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54462e+04    7.31649e+05    1.13788e+06   -7.81469e+04   -9.43525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27608e+04   -7.32143e+06    1.50272e+06   -5.81871e+06    6.23312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09913e+02   -2.24379e+02    1.28819e+01    6.03250e-06


DD  step 35379999  vol min/aver 0.715  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       35380000    70760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32213e+04    1.23837e+05    8.19303e+04    7.72629e+03   -2.29259e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59013e+04    7.31957e+05    1.13759e+06   -7.81610e+04   -9.43181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31165e+04   -7.31762e+06    1.50266e+06   -5.81496e+06    6.23491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09901e+02   -2.24459e+02    1.64881e+01    6.07732e-06


DD  step 35384999  vol min/aver 0.735  load imb.: force  3.3%  pme mesh/force 0.564
           Step           Time
       35385000    70770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38093e+04    1.22842e+05    8.25452e+04    7.47400e+03   -2.32974e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55455e+04    7.32694e+05    1.13834e+06   -7.81498e+04   -9.43070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31366e+04   -7.31576e+06    1.50187e+06   -5.81389e+06    6.23654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09737e+02   -2.24395e+02   -1.58162e+01    6.08691e-06


DD  step 35389999  vol min/aver 0.722  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       35390000    70780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36326e+04    1.23035e+05    8.24040e+04    7.33694e+03   -2.35694e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57577e+04    7.32946e+05    1.13368e+06   -7.82482e+04   -9.42893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29886e+04   -7.31897e+06    1.50484e+06   -5.81413e+06    6.23826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10349e+02   -2.24960e+02   -1.21157e+01    6.01679e-06


DD  step 35394999  vol min/aver 0.709  load imb.: force  3.7%  pme mesh/force 0.581
           Step           Time
       35395000    70790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33406e+04    1.23644e+05    8.20486e+04    7.29425e+03   -2.32159e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56173e+04    7.32462e+05    1.13618e+06   -7.81832e+04   -9.42678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26134e+04   -7.31498e+06    1.50061e+06   -5.81437e+06    6.23984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09477e+02   -2.24587e+02    4.05922e+01    6.03420e-06


DD  step 35399999  vol min/aver 0.722  load imb.: force  2.4%  pme mesh/force 0.548
           Step           Time
       35400000    70800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32292e+04    1.24413e+05    8.26227e+04    7.40227e+03   -2.31320e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57747e+04    7.33823e+05    1.13772e+06   -7.81624e+04   -9.43270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30754e+04   -7.31594e+06    1.50512e+06   -5.81082e+06    6.24162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10407e+02   -2.24468e+02    1.21575e+01    6.03785e-06


DD  step 35404999  vol min/aver 0.719  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       35405000    70810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30350e+04    1.23800e+05    8.20848e+04    7.47303e+03   -2.32076e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58016e+04    7.32762e+05    1.13262e+06   -7.82181e+04   -9.42734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28849e+04   -7.31831e+06    1.50369e+06   -5.81462e+06    6.24330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10112e+02   -2.24787e+02    3.14920e+00    6.06312e-06


DD  step 35409999  vol min/aver 0.725  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       35410000    70820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35917e+04    1.23225e+05    8.22845e+04    7.45546e+03   -2.31511e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57106e+04    7.33236e+05    1.13734e+06   -7.82523e+04   -9.43124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30315e+04   -7.31677e+06    1.50075e+06   -5.81602e+06    6.24504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09506e+02   -2.24983e+02    4.96829e+01    6.06977e-06


DD  step 35414999  vol min/aver 0.724  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       35415000    70830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34567e+04    1.23642e+05    8.22024e+04    7.43340e+03   -2.33676e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56198e+04    7.32084e+05    1.13383e+06   -7.81591e+04   -9.43047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29111e+04   -7.32082e+06    1.49995e+06   -5.82087e+06    6.24667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09342e+02   -2.24449e+02   -4.67200e+01    5.96499e-06


DD  step 35419999  vol min/aver 0.734  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       35420000    70840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33200e+04    1.23677e+05    8.23860e+04    7.43268e+03   -2.34194e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56851e+04    7.33450e+05    1.13385e+06   -7.82718e+04   -9.42809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31573e+04   -7.31682e+06    1.50402e+06   -5.81280e+06    6.24846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10180e+02   -2.25095e+02   -4.13727e-01    6.00289e-06


DD  step 35424999  vol min/aver 0.720  load imb.: force  2.9%  pme mesh/force 0.551
           Step           Time
       35425000    70850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30279e+04    1.23112e+05    8.29927e+04    7.52256e+03   -2.34035e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55690e+04    7.32910e+05    1.13403e+06   -7.82430e+04   -9.43143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.23366e+04   -7.32158e+06    1.50416e+06   -5.81741e+06    6.25016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10210e+02   -2.24930e+02   -2.88461e+01    6.06426e-06


DD  step 35429999  vol min/aver 0.737  load imb.: force  2.9%  pme mesh/force 0.544
           Step           Time
       35430000    70860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33622e+04    1.23078e+05    8.25942e+04    7.43899e+03   -2.33625e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54724e+04    7.33852e+05    1.13822e+06   -7.81904e+04   -9.43575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32850e+04   -7.32001e+06    1.50005e+06   -5.81996e+06    6.25186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09362e+02   -2.24628e+02   -7.22487e+00    5.99584e-06


DD  step 35434999  vol min/aver 0.709  load imb.: force  5.0%  pme mesh/force 0.612
           Step           Time
       35435000    70870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31916e+04    1.23929e+05    8.24900e+04    7.55222e+03   -2.31531e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57050e+04    7.32856e+05    1.13797e+06   -7.81876e+04   -9.42707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28893e+04   -7.31182e+06    1.50605e+06   -5.80577e+06    6.25351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10600e+02   -2.24612e+02    3.98307e+01    6.04397e-06


DD  step 35439999  vol min/aver 0.725  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       35440000    70880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33219e+04    1.22953e+05    8.18557e+04    7.33038e+03   -2.31200e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58189e+04    7.32325e+05    1.13551e+06   -7.82551e+04   -9.43018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28487e+04   -7.31959e+06    1.50209e+06   -5.81750e+06    6.25514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09783e+02   -2.24999e+02    6.00009e+01    6.10764e-06


DD  step 35444999  vol min/aver 0.735  load imb.: force  3.7%  pme mesh/force 0.578
           Step           Time
       35445000    70890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33903e+04    1.22272e+05    8.20046e+04    7.57396e+03   -2.28500e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56185e+04    7.33363e+05    1.13761e+06   -7.81845e+04   -9.43420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30985e+04   -7.32030e+06    1.50162e+06   -5.81868e+06    6.25684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09685e+02   -2.24594e+02   -9.57469e+00    6.05330e-06

Writing checkpoint, step 35448800 at Mon Jan 16 13:47:32 2023



DD  step 35449999  vol min/aver 0.724  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       35450000    70900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42847e+04    1.24189e+05    8.24581e+04    7.33242e+03   -2.28582e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54344e+04    7.31980e+05    1.13376e+06   -7.81511e+04   -9.42664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33399e+04   -7.31488e+06    1.50161e+06   -5.81326e+06    6.25865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09684e+02   -2.24403e+02   -4.02978e+01    6.01934e-06


DD  step 35454999  vol min/aver 0.719  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       35455000    70910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36529e+04    1.23835e+05    8.21556e+04    7.38308e+03   -2.32109e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56661e+04    7.32018e+05    1.14207e+06   -7.82332e+04   -9.43756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32277e+04   -7.31900e+06    1.50535e+06   -5.81365e+06    6.26027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10454e+02   -2.24874e+02    6.76226e+01    6.06460e-06


DD  step 35459999  vol min/aver 0.715  load imb.: force  1.8%  pme mesh/force 0.557
           Step           Time
       35460000    70920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34686e+04    1.23361e+05    8.26589e+04    7.44945e+03   -2.35897e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58357e+04    7.32091e+05    1.13856e+06   -7.81847e+04   -9.43107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31211e+04   -7.31630e+06    1.50352e+06   -5.81278e+06    6.26185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10077e+02   -2.24596e+02    4.90684e+01    6.03237e-06


DD  step 35464999  vol min/aver 0.738  load imb.: force  4.5%  pme mesh/force 0.572
           Step           Time
       35465000    70930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36090e+04    1.22584e+05    8.19011e+04    7.46665e+03   -2.28525e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55761e+04    7.33184e+05    1.14104e+06   -7.81655e+04   -9.43937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27022e+04   -7.32233e+06    1.49909e+06   -5.82324e+06    6.26363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09163e+02   -2.24485e+02    1.21881e+00    6.03441e-06


DD  step 35469999  vol min/aver 0.719  load imb.: force  3.3%  pme mesh/force 0.575
           Step           Time
       35470000    70940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36654e+04    1.22997e+05    8.24855e+04    7.59229e+03   -2.30313e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57336e+04    7.31984e+05    1.14481e+06   -7.82781e+04   -9.44309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25737e+04   -7.32256e+06    1.50349e+06   -5.81908e+06    6.26532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10070e+02   -2.25132e+02    6.61719e+01    6.00558e-06


DD  step 35474999  vol min/aver 0.733  load imb.: force  3.3%  pme mesh/force 0.562
           Step           Time
       35475000    70950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39421e+04    1.23061e+05    8.27083e+04    7.51516e+03   -2.31811e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56777e+04    7.31431e+05    1.13911e+06   -7.81312e+04   -9.42980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29829e+04   -7.31468e+06    1.50439e+06   -5.81029e+06    6.26696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10258e+02   -2.24288e+02    8.86670e+00    6.05714e-06


DD  step 35479999  vol min/aver 0.716  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       35480000    70960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35032e+04    1.22785e+05    8.23950e+04    7.47267e+03   -2.35990e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58889e+04    7.31962e+05    1.14082e+06   -7.82540e+04   -9.43127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30090e+04   -7.31529e+06    1.50253e+06   -5.81276e+06    6.26863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09872e+02   -2.24993e+02    7.60365e+01    6.02203e-06


DD  step 35484999  vol min/aver 0.716  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       35485000    70970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36647e+04    1.23534e+05    8.24571e+04    7.31452e+03   -2.30826e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55978e+04    7.34280e+05    1.13639e+06   -7.82243e+04   -9.42983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27696e+04   -7.31512e+06    1.50366e+06   -5.81147e+06    6.27043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10106e+02   -2.24823e+02   -2.43691e+01    6.05244e-06


DD  step 35489999  vol min/aver 0.714  load imb.: force  3.0%  pme mesh/force 0.551
           Step           Time
       35490000    70980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33679e+04    1.22376e+05    8.21712e+04    7.37197e+03   -2.30555e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55101e+04    7.33690e+05    1.13693e+06   -7.81311e+04   -9.43168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29792e+04   -7.31847e+06    1.50526e+06   -5.81322e+06    6.27193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10435e+02   -2.24288e+02   -2.96309e+01    5.98132e-06


DD  step 35494999  vol min/aver 0.719  load imb.: force  3.7%  pme mesh/force 0.581
           Step           Time
       35495000    70990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26702e+04    1.24101e+05    8.28174e+04    7.45572e+03   -2.29045e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56749e+04    7.33845e+05    1.13572e+06   -7.82062e+04   -9.42852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29625e+04   -7.31438e+06    1.50477e+06   -5.80962e+06    6.27381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10334e+02   -2.24719e+02    1.78249e+01    6.02483e-06


DD  step 35499999  vol min/aver 0.726  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       35500000    71000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32442e+04    1.23134e+05    8.25143e+04    7.38440e+03   -2.31080e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56768e+04    7.32360e+05    1.13714e+06   -7.81981e+04   -9.43311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29229e+04   -7.32005e+06    1.50605e+06   -5.81400e+06    6.27546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10599e+02   -2.24672e+02    8.84735e+00    6.01218e-06


DD  step 35504999  vol min/aver 0.737  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       35505000    71010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37604e+04    1.23725e+05    8.22418e+04    7.32780e+03   -2.34140e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58320e+04    7.32785e+05    1.13456e+06   -7.80943e+04   -9.42757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32350e+04   -7.31561e+06    1.50178e+06   -5.81383e+06    6.27724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09719e+02   -2.24077e+02   -2.68508e+01    5.99577e-06


DD  step 35509999  vol min/aver 0.719  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       35510000    71020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31012e+04    1.23764e+05    8.23806e+04    7.42660e+03   -2.30599e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54712e+04    7.32080e+05    1.13205e+06   -7.82397e+04   -9.42433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30967e+04   -7.31626e+06    1.50242e+06   -5.81384e+06    6.27894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09850e+02   -2.24911e+02   -2.63983e+01    5.99715e-06


DD  step 35514999  vol min/aver 0.729  load imb.: force  2.8%  pme mesh/force 0.544
           Step           Time
       35515000    71030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39566e+04    1.24122e+05    8.24987e+04    7.56535e+03   -2.31879e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56261e+04    7.32078e+05    1.13859e+06   -7.81773e+04   -9.42915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28062e+04   -7.31327e+06    1.50346e+06   -5.80980e+06    6.28066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10065e+02   -2.24553e+02    3.68424e+01    5.99990e-06


DD  step 35519999  vol min/aver 0.710  load imb.: force  3.5%  pme mesh/force 0.563
           Step           Time
       35520000    71040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30914e+04    1.23052e+05    8.26878e+04    7.33160e+03   -2.31299e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58072e+04    7.33246e+05    1.14033e+06   -7.82008e+04   -9.43619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30225e+04   -7.31895e+06    1.50411e+06   -5.81484e+06    6.28226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10200e+02   -2.24688e+02    5.60462e+01    6.03149e-06


DD  step 35524999  vol min/aver 0.710  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       35525000    71050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38094e+04    1.23416e+05    8.24261e+04    7.46767e+03   -2.32914e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55889e+04    7.32724e+05    1.13433e+06   -7.81908e+04   -9.42590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30018e+04   -7.31462e+06    1.50617e+06   -5.80845e+06    6.28399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10624e+02   -2.24630e+02   -6.32278e-01    6.06594e-06


DD  step 35529999  vol min/aver 0.722  load imb.: force  4.4%  pme mesh/force 0.613
           Step           Time
       35530000    71060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36402e+04    1.22961e+05    8.22476e+04    7.44588e+03   -2.31775e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57619e+04    7.33246e+05    1.14226e+06   -7.81685e+04   -9.43960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31073e+04   -7.32028e+06    1.50204e+06   -5.81824e+06    6.28572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09772e+02   -2.24503e+02    4.06861e+01    6.02776e-06


DD  step 35534999  vol min/aver 0.727  load imb.: force  3.3%  pme mesh/force 0.554
           Step           Time
       35535000    71070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33206e+04    1.23201e+05    8.27251e+04    7.45000e+03   -2.30617e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56801e+04    7.33321e+05    1.14012e+06   -7.81324e+04   -9.43374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28601e+04   -7.31626e+06    1.50354e+06   -5.81272e+06    6.28738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10082e+02   -2.24295e+02    6.01846e+01    6.02865e-06


DD  step 35539999  vol min/aver 0.720  load imb.: force  2.5%  pme mesh/force 0.545
           Step           Time
       35540000    71080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28531e+04    1.23858e+05    8.27384e+04    7.68579e+03   -2.31913e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56549e+04    7.33704e+05    1.13942e+06   -7.82283e+04   -9.43412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29023e+04   -7.31672e+06    1.50510e+06   -5.81163e+06    6.28905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10403e+02   -2.24846e+02    2.32551e+01    5.97545e-06


DD  step 35544999  vol min/aver 0.713  load imb.: force  3.4%  pme mesh/force 0.560
           Step           Time
       35545000    71090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34684e+04    1.23613e+05    8.29265e+04    7.29581e+03   -2.31144e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53403e+04    7.32964e+05    1.13444e+06   -7.81285e+04   -9.42168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32814e+04   -7.30960e+06    1.50666e+06   -5.80294e+06    6.29073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10725e+02   -2.24273e+02   -9.40477e+00    6.06822e-06


DD  step 35549999  vol min/aver 0.720  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       35550000    71100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39864e+04    1.23369e+05    8.23427e+04    7.32517e+03   -2.32353e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53651e+04    7.31724e+05    1.13662e+06   -7.82462e+04   -9.43042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27877e+04   -7.31838e+06    1.50228e+06   -5.81609e+06    6.29241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09822e+02   -2.24949e+02   -1.68376e+01    6.07192e-06


DD  step 35554999  vol min/aver 0.727  load imb.: force  2.9%  pme mesh/force 0.556
           Step           Time
       35555000    71110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36320e+04    1.23220e+05    8.21806e+04    7.40087e+03   -2.32085e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52407e+04    7.32583e+05    1.13745e+06   -7.81308e+04   -9.43393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28642e+04   -7.32070e+06    1.50525e+06   -5.81544e+06    6.29408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10435e+02   -2.24286e+02   -1.22069e+01    6.00362e-06


DD  step 35559999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.536
           Step           Time
       35560000    71120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31482e+04    1.23070e+05    8.22554e+04    7.08848e+03   -2.31165e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54519e+04    7.32502e+05    1.13532e+06   -7.81516e+04   -9.42828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31037e+04   -7.31761e+06    1.50466e+06   -5.81295e+06    6.29572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10313e+02   -2.24406e+02   -2.73366e+01    6.06793e-06


DD  step 35564999  vol min/aver 0.724  load imb.: force  2.9%  pme mesh/force 0.549
           Step           Time
       35565000    71130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28280e+04    1.23117e+05    8.24428e+04    7.53480e+03   -2.29790e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57293e+04    7.34625e+05    1.13301e+06   -7.81741e+04   -9.43126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27787e+04   -7.32035e+06    1.50039e+06   -5.81996e+06    6.29755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09431e+02   -2.24535e+02   -3.58128e+01    6.00651e-06


DD  step 35569999  vol min/aver 0.725  load imb.: force  2.2%  pme mesh/force 0.552
           Step           Time
       35570000    71140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38111e+04    1.23582e+05    8.23708e+04    7.38587e+03   -2.30163e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56286e+04    7.33603e+05    1.13339e+06   -7.81281e+04   -9.42158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29482e+04   -7.31000e+06    1.50690e+06   -5.80310e+06    6.29921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10775e+02   -2.24271e+02    2.25807e+01    6.03518e-06


DD  step 35574999  vol min/aver 0.703  load imb.: force  2.6%  pme mesh/force 0.549
           Step           Time
       35575000    71150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34470e+04    1.23854e+05    8.25926e+04    7.59797e+03   -2.32144e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55568e+04    7.32564e+05    1.13559e+06   -7.81288e+04   -9.42503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30967e+04   -7.31207e+06    1.50221e+06   -5.80986e+06    6.30089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09808e+02   -2.24275e+02   -1.34639e+01    6.08802e-06


DD  step 35579999  vol min/aver 0.698  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       35580000    71160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27687e+04    1.23221e+05    8.26175e+04    7.48449e+03   -2.31842e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54098e+04    7.33616e+05    1.13602e+06   -7.81799e+04   -9.43145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28182e+04   -7.31886e+06    1.50251e+06   -5.81635e+06    6.30256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09869e+02   -2.24568e+02    3.30455e+00    6.03273e-06

Writing checkpoint, step 35584500 at Mon Jan 16 14:02:32 2023



DD  step 35584999  vol min/aver 0.718  load imb.: force  2.0%  pme mesh/force 0.556
           Step           Time
       35585000    71170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32498e+04    1.24061e+05    8.23991e+04    7.39448e+03   -2.31423e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56237e+04    7.32983e+05    1.13658e+06   -7.82626e+04   -9.42691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27176e+04   -7.31330e+06    1.50515e+06   -5.80815e+06    6.30433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10414e+02   -2.25042e+02    5.70927e+01    6.02763e-06


DD  step 35589999  vol min/aver 0.716  load imb.: force  3.4%  pme mesh/force 0.569
           Step           Time
       35590000    71180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33899e+04    1.23349e+05    8.27181e+04    7.27665e+03   -2.33070e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56404e+04    7.32697e+05    1.13712e+06   -7.81532e+04   -9.43098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32170e+04   -7.31703e+06    1.50354e+06   -5.81348e+06    6.30594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10082e+02   -2.24415e+02    2.43928e+01    6.00675e-06


DD  step 35594999  vol min/aver 0.714  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       35595000    71190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42657e+04    1.23549e+05    8.26466e+04    7.44344e+03   -2.33005e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54081e+04    7.31500e+05    1.14077e+06   -7.82272e+04   -9.43453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26860e+04   -7.31779e+06    1.50301e+06   -5.81478e+06    6.30771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09973e+02   -2.24839e+02    8.03902e+00    6.00934e-06


DD  step 35599999  vol min/aver 0.721  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       35600000    71200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31039e+04    1.23672e+05    8.23922e+04    7.41724e+03   -2.31267e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56885e+04    7.33975e+05    1.13464e+06   -7.82790e+04   -9.43089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32213e+04   -7.31819e+06    1.50048e+06   -5.81770e+06    6.30939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09451e+02   -2.25137e+02   -8.39212e+00    5.95342e-06


DD  step 35604999  vol min/aver 0.705  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       35605000    71210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39914e+04    1.24209e+05    8.21714e+04    7.41380e+03   -2.29915e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52705e+04    7.33723e+05    1.13873e+06   -7.81595e+04   -9.43111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31371e+04   -7.31361e+06    1.50595e+06   -5.80767e+06    6.31102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10577e+02   -2.24451e+02   -2.48796e+00    6.09866e-06


DD  step 35609999  vol min/aver 0.702  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       35610000    71220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33811e+04    1.23775e+05    8.23545e+04    7.13166e+03   -2.32113e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54645e+04    7.32047e+05    1.13867e+06   -7.81511e+04   -9.43218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24429e+04   -7.31828e+06    1.50130e+06   -5.81697e+06    6.31276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09620e+02   -2.24403e+02   -7.55669e+00    6.02871e-06


DD  step 35614999  vol min/aver 0.704  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       35615000    71230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35638e+04    1.23799e+05    8.26109e+04    7.50229e+03   -2.32050e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56381e+04    7.32145e+05    1.13389e+06   -7.81864e+04   -9.42583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28216e+04   -7.31525e+06    1.50252e+06   -5.81273e+06    6.31445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09870e+02   -2.24605e+02   -1.58305e+01    6.02877e-06


DD  step 35619999  vol min/aver 0.719  load imb.: force  3.5%  pme mesh/force 0.565
           Step           Time
       35620000    71240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30213e+04    1.23208e+05    8.24998e+04    7.44987e+03   -2.32889e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56488e+04    7.33274e+05    1.13267e+06   -7.81087e+04   -9.42148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31240e+04   -7.31198e+06    1.50454e+06   -5.80744e+06    6.31610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10288e+02   -2.24160e+02   -3.97980e+01    6.04025e-06


DD  step 35624999  vol min/aver 0.715  load imb.: force  3.3%  pme mesh/force 0.552
           Step           Time
       35625000    71250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31108e+04    1.23270e+05    8.23535e+04    7.35496e+03   -2.32689e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53870e+04    7.33778e+05    1.13752e+06   -7.81400e+04   -9.42993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29292e+04   -7.31564e+06    1.50236e+06   -5.81328e+06    6.31779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09837e+02   -2.24339e+02    2.73591e+01    5.99289e-06


DD  step 35629999  vol min/aver 0.724  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       35630000    71260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30759e+04    1.23766e+05    8.28338e+04    7.45086e+03   -2.30663e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56635e+04    7.32479e+05    1.13799e+06   -7.82974e+04   -9.42957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25691e+04   -7.31510e+06    1.50347e+06   -5.81163e+06    6.31945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10067e+02   -2.25242e+02    9.05846e+01    6.01766e-06


DD  step 35634999  vol min/aver 0.739  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       35635000    71270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37851e+04    1.23472e+05    8.20889e+04    7.16241e+03   -2.32766e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55940e+04    7.33396e+05    1.13404e+06   -7.81702e+04   -9.42661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32982e+04   -7.31522e+06    1.49889e+06   -5.81633e+06    6.32125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09122e+02   -2.24512e+02   -5.60795e+01    6.03426e-06


DD  step 35639999  vol min/aver 0.729  load imb.: force  5.2%  pme mesh/force 0.569
           Step           Time
       35640000    71280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34439e+04    1.24197e+05    8.24348e+04    7.21159e+03   -2.33182e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55997e+04    7.32444e+05    1.13862e+06   -7.81145e+04   -9.42859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31654e+04   -7.31291e+06    1.50274e+06   -5.81017e+06    6.32297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09916e+02   -2.24193e+02    1.84017e+01    5.97928e-06


DD  step 35644999  vol min/aver 0.719  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       35645000    71290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31635e+04    1.23005e+05    8.26314e+04    7.30120e+03   -2.32784e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54702e+04    7.33204e+05    1.14111e+06   -7.81679e+04   -9.43609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30320e+04   -7.31863e+06    1.50323e+06   -5.81539e+06    6.32454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10018e+02   -2.24499e+02    2.11606e+01    6.00610e-06


DD  step 35649999  vol min/aver 0.723  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       35650000    71300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37159e+04    1.23486e+05    8.17454e+04    7.18403e+03   -2.29433e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52745e+04    7.33945e+05    1.13389e+06   -7.81925e+04   -9.42812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31617e+04   -7.31685e+06    1.50140e+06   -5.81545e+06    6.32624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09640e+02   -2.24640e+02   -1.75060e+01    5.94347e-06


DD  step 35654999  vol min/aver 0.733  load imb.: force  2.8%  pme mesh/force 0.549
           Step           Time
       35655000    71310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33446e+04    1.24187e+05    8.23485e+04    7.30557e+03   -2.29399e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57599e+04    7.32773e+05    1.13226e+06   -7.82116e+04   -9.42420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31403e+04   -7.31423e+06    1.50603e+06   -5.80820e+06    6.32798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10595e+02   -2.24750e+02   -1.49504e+00    6.08779e-06


DD  step 35659999  vol min/aver 0.716  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       35660000    71320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35560e+04    1.22887e+05    8.23395e+04    7.38922e+03   -2.30325e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56648e+04    7.34024e+05    1.13903e+06   -7.82025e+04   -9.43034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33985e+04   -7.31328e+06    1.50541e+06   -5.80787e+06    6.32960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10468e+02   -2.24698e+02    6.30360e+01    5.98306e-06


DD  step 35664999  vol min/aver 0.733  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       35665000    71330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34899e+04    1.23070e+05    8.27627e+04    7.49314e+03   -2.30204e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52524e+04    7.32165e+05    1.13436e+06   -7.82736e+04   -9.43322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30981e+04   -7.32283e+06    1.50232e+06   -5.82051e+06    6.33134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09830e+02   -2.25106e+02   -3.52806e+01    5.99137e-06


DD  step 35669999  vol min/aver 0.721  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       35670000    71340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31960e+04    1.23316e+05    8.23569e+04    7.49833e+03   -2.29804e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55859e+04    7.32022e+05    1.13601e+06   -7.82188e+04   -9.43439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32347e+04   -7.32236e+06    1.50369e+06   -5.81867e+06    6.33300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10113e+02   -2.24791e+02   -2.08504e+01    5.95954e-06


DD  step 35674999  vol min/aver 0.716  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       35675000    71350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27850e+04    1.22828e+05    8.18908e+04    7.32503e+03   -2.30403e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58640e+04    7.32286e+05    1.13698e+06   -7.81730e+04   -9.43125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30706e+04   -7.31943e+06    1.50227e+06   -5.81716e+06    6.33455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09819e+02   -2.24528e+02    6.33582e+00    6.04168e-06


DD  step 35679999  vol min/aver 0.732  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       35680000    71360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34324e+04    1.22337e+05    8.20928e+04    7.38855e+03   -2.27925e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58077e+04    7.32541e+05    1.13952e+06   -7.81303e+04   -9.42828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27019e+04   -7.31339e+06    1.50175e+06   -5.81164e+06    6.33634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09712e+02   -2.24284e+02    2.50549e+01    6.01223e-06


DD  step 35684999  vol min/aver 0.743  load imb.: force  3.0%  pme mesh/force 0.552
           Step           Time
       35685000    71370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31215e+04    1.23089e+05    8.23542e+04    7.38097e+03   -2.28689e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55808e+04    7.32645e+05    1.14311e+06   -7.81750e+04   -9.44348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31113e+04   -7.32413e+06    1.50191e+06   -5.82222e+06    6.33808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09745e+02   -2.24540e+02    2.71119e+01    6.00901e-06


DD  step 35689999  vol min/aver 0.735  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       35690000    71380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33030e+04    1.23935e+05    8.25768e+04    7.47443e+03   -2.30082e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58334e+04    7.32228e+05    1.13401e+06   -7.81072e+04   -9.42360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28776e+04   -7.31248e+06    1.50370e+06   -5.80879e+06    6.33969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10114e+02   -2.24151e+02    1.30029e+01    5.98179e-06


DD  step 35694999  vol min/aver 0.720  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       35695000    71390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29635e+04    1.23057e+05    8.20890e+04    7.57527e+03   -2.29569e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57226e+04    7.32128e+05    1.13853e+06   -7.81733e+04   -9.43768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30770e+04   -7.32366e+06    1.50124e+06   -5.82242e+06    6.34146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09607e+02   -2.24530e+02    1.91672e+01    5.94417e-06


DD  step 35699999  vol min/aver 0.720  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       35700000    71400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.44678e+04    1.23454e+05    8.24573e+04    7.37700e+03   -2.30130e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56946e+04    7.31981e+05    1.13822e+06   -7.82048e+04   -9.43079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26418e+04   -7.31572e+06    1.50303e+06   -5.81268e+06    6.34325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09977e+02   -2.24711e+02    8.20290e+00    5.93904e-06


DD  step 35704999  vol min/aver 0.727  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       35705000    71410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33127e+04    1.23593e+05    8.27223e+04    7.45802e+03   -2.30319e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57568e+04    7.32370e+05    1.13831e+06   -7.81528e+04   -9.43125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29057e+04   -7.31601e+06    1.50387e+06   -5.81214e+06    6.34492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10148e+02   -2.24413e+02    4.41705e+01    5.96722e-06


DD  step 35709999  vol min/aver 0.715  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       35710000    71420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35032e+04    1.23500e+05    8.22449e+04    7.44490e+03   -2.28019e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52651e+04    7.31384e+05    1.13088e+06   -7.82594e+04   -9.42423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28449e+04   -7.31822e+06    1.50311e+06   -5.81512e+06    6.34645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09992e+02   -2.25024e+02   -8.36147e+01    6.03424e-06


DD  step 35714999  vol min/aver 0.708  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       35715000    71430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28375e+04    1.23367e+05    8.19416e+04    7.31137e+03   -2.29338e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57502e+04    7.35057e+05    1.13785e+06   -7.81952e+04   -9.43242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32848e+04   -7.31615e+06    1.50109e+06   -5.81506e+06    6.34831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09577e+02   -2.24656e+02    5.63995e+01    5.95140e-06


DD  step 35719999  vol min/aver 0.712  load imb.: force  4.2%  pme mesh/force 0.573
           Step           Time
       35720000    71440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33875e+04    1.23571e+05    8.24434e+04    7.18500e+03   -2.28444e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55596e+04    7.33955e+05    1.13277e+06   -7.81226e+04   -9.42534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30039e+04   -7.31444e+06    1.50564e+06   -5.80880e+06    6.34995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10514e+02   -2.24239e+02   -4.61519e+01    6.05912e-06

Writing checkpoint, step 35720350 at Mon Jan 16 14:17:32 2023



DD  step 35724999  vol min/aver 0.731  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       35725000    71450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39060e+04    1.23579e+05    8.25382e+04    7.16588e+03   -2.31397e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54668e+04    7.33556e+05    1.12965e+06   -7.82465e+04   -9.42285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26596e+04   -7.31572e+06    1.50340e+06   -5.81232e+06    6.35171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10052e+02   -2.24950e+02   -4.58090e+01    5.98150e-06


DD  step 35729999  vol min/aver 0.730  load imb.: force  4.0%  pme mesh/force 0.581
           Step           Time
       35730000    71460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31601e+04    1.22530e+05    8.20675e+04    7.57058e+03   -2.28790e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57280e+04    7.32934e+05    1.13569e+06   -7.82208e+04   -9.43031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26935e+04   -7.31903e+06    1.50112e+06   -5.81792e+06    6.35328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09581e+02   -2.24803e+02    2.15176e+00    5.93665e-06


DD  step 35734999  vol min/aver 0.711  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       35735000    71470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38201e+04    1.23095e+05    8.22839e+04    7.14580e+03   -2.28337e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56251e+04    7.32304e+05    1.13997e+06   -7.82398e+04   -9.43249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30222e+04   -7.31629e+06    1.50496e+06   -5.81134e+06    6.35500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10373e+02   -2.24912e+02    4.03000e+01    5.98815e-06


DD  step 35739999  vol min/aver 0.711  load imb.: force  2.3%  pme mesh/force 0.545
           Step           Time
       35740000    71480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37577e+04    1.23181e+05    8.20656e+04    7.61157e+03   -2.30149e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54477e+04    7.32223e+05    1.14028e+06   -7.82588e+04   -9.43686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27304e+04   -7.32084e+06    1.50786e+06   -5.81297e+06    6.35661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10973e+02   -2.25021e+02    1.49226e+01    5.98093e-06


DD  step 35744999  vol min/aver 0.713  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       35745000    71490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33607e+04    1.22921e+05    8.22492e+04    7.37422e+03   -2.30477e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56644e+04    7.33572e+05    1.13488e+06   -7.81453e+04   -9.43258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28660e+04   -7.32090e+06    1.50151e+06   -5.81938e+06    6.35835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09663e+02   -2.24369e+02   -3.92314e+01    6.00250e-06


DD  step 35749999  vol min/aver 0.738  load imb.: force  3.1%  pme mesh/force 0.560
           Step           Time
       35750000    71500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35347e+04    1.22049e+05    8.23983e+04    7.48457e+03   -2.29759e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55676e+04    7.32391e+05    1.13443e+06   -7.81524e+04   -9.42987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28842e+04   -7.32026e+06    1.50625e+06   -5.81401e+06    6.35998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10639e+02   -2.24410e+02   -1.18783e+01    5.97131e-06


DD  step 35754999  vol min/aver 0.724  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       35755000    71510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42203e+04    1.23154e+05    8.20412e+04    7.28159e+03   -2.30160e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54296e+04    7.32931e+05    1.13921e+06   -7.81470e+04   -9.43431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30290e+04   -7.31818e+06    1.50227e+06   -5.81591e+06    6.36177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09819e+02   -2.24379e+02   -1.06479e+01    5.95508e-06


DD  step 35759999  vol min/aver 0.727  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       35760000    71520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35924e+04    1.22678e+05    8.19639e+04    7.13563e+03   -2.27248e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54385e+04    7.33237e+05    1.13583e+06   -7.81720e+04   -9.42482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32950e+04   -7.31254e+06    1.50582e+06   -5.80672e+06    6.36334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10551e+02   -2.24522e+02    2.88121e+00    6.00213e-06


DD  step 35764999  vol min/aver 0.742  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       35765000    71530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34475e+04    1.23895e+05    8.23186e+04    7.44009e+03   -2.28510e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54999e+04    7.33340e+05    1.13310e+06   -7.81249e+04   -9.42562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29415e+04   -7.31461e+06    1.49779e+06   -5.81682e+06    6.36519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08896e+02   -2.24252e+02   -3.18544e+01    5.96153e-06


DD  step 35769999  vol min/aver 0.720  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       35770000    71540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29769e+04    1.23067e+05    8.25709e+04    7.52705e+03   -2.28657e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55006e+04    7.32826e+05    1.13483e+06   -7.81784e+04   -9.42481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31092e+04   -7.31345e+06    1.50404e+06   -5.80941e+06    6.36687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10184e+02   -2.24559e+02   -2.50162e+00    5.96612e-06


DD  step 35774999  vol min/aver 0.715  load imb.: force  2.2%  pme mesh/force 0.567
           Step           Time
       35775000    71550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35289e+04    1.22756e+05    8.25185e+04    7.29952e+03   -2.28498e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56915e+04    7.33113e+05    1.13513e+06   -7.82024e+04   -9.43091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28758e+04   -7.31905e+06    1.50324e+06   -5.81581e+06    6.36850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10020e+02   -2.24697e+02    5.08731e+00    5.99043e-06


DD  step 35779999  vol min/aver 0.719  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       35780000    71560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32985e+04    1.23495e+05    8.31450e+04    7.36981e+03   -2.32588e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58689e+04    7.33148e+05    1.13459e+06   -7.82592e+04   -9.42948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31392e+04   -7.31694e+06    1.50459e+06   -5.81235e+06    6.37025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10299e+02   -2.25023e+02    1.73261e+01    6.01423e-06


DD  step 35784999  vol min/aver 0.715  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       35785000    71570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34041e+04    1.23310e+05    8.25763e+04    7.31481e+03   -2.29343e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56476e+04    7.32691e+05    1.13765e+06   -7.82935e+04   -9.43568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30737e+04   -7.32124e+06    1.50176e+06   -5.81948e+06    6.37197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09715e+02   -2.25220e+02    2.04155e+00    5.93631e-06


DD  step 35789999  vol min/aver 0.719  load imb.: force  3.2%  pme mesh/force 0.552
           Step           Time
       35790000    71580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38189e+04    1.23160e+05    8.24066e+04    7.46431e+03   -2.30137e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54228e+04    7.32704e+05    1.13805e+06   -7.81763e+04   -9.43258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25576e+04   -7.31818e+06    1.50860e+06   -5.80959e+06    6.37356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11124e+02   -2.24547e+02    1.52172e+01    5.96685e-06


DD  step 35794999  vol min/aver 0.725  load imb.: force  3.5%  pme mesh/force 0.576
           Step           Time
       35795000    71590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33503e+04    1.23097e+05    8.23227e+04    7.35026e+03   -2.29870e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52890e+04    7.32947e+05    1.13647e+06   -7.82375e+04   -9.43390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30004e+04   -7.32130e+06    1.49871e+06   -5.82259e+06    6.37523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09084e+02   -2.24899e+02    6.77875e+00    5.91018e-06


DD  step 35799999  vol min/aver 0.704  load imb.: force  3.2%  pme mesh/force 0.554
           Step           Time
       35800000    71600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31082e+04    1.24063e+05    8.21905e+04    7.35028e+03   -2.30344e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53768e+04    7.33033e+05    1.13540e+06   -7.81540e+04   -9.42695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29415e+04   -7.31468e+06    1.50525e+06   -5.80943e+06    6.37701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10433e+02   -2.24419e+02   -9.64609e+00    5.96151e-06


DD  step 35804999  vol min/aver 0.725  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       35805000    71610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31372e+04    1.23887e+05    8.24798e+04    7.51442e+03   -2.30251e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57399e+04    7.32304e+05    1.14099e+06   -7.81531e+04   -9.43356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32861e+04   -7.31541e+06    1.50690e+06   -5.80850e+06    6.37869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10775e+02   -2.24414e+02    6.35375e+01    5.94425e-06


DD  step 35809999  vol min/aver 0.734  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       35810000    71620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31924e+04    1.24427e+05    8.21543e+04    7.29014e+03   -2.28265e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52671e+04    7.33123e+05    1.13557e+06   -7.81803e+04   -9.43082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30908e+04   -7.31772e+06    1.50111e+06   -5.81661e+06    6.38040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09580e+02   -2.24570e+02    7.66595e+00    6.01023e-06


DD  step 35814999  vol min/aver 0.715  load imb.: force  2.9%  pme mesh/force 0.556
           Step           Time
       35815000    71630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39475e+04    1.23231e+05    8.23220e+04    7.51754e+03   -2.30115e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55734e+04    7.32992e+05    1.13543e+06   -7.82878e+04   -9.43275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27322e+04   -7.32030e+06    1.50329e+06   -5.81701e+06    6.38217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10030e+02   -2.25187e+02   -6.79031e-01    5.93646e-06


DD  step 35819999  vol min/aver 0.725  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       35820000    71640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34447e+04    1.23340e+05    8.22192e+04    7.60255e+03   -2.27500e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55073e+04    7.33705e+05    1.14023e+06   -7.81376e+04   -9.43556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29667e+04   -7.31744e+06    1.50460e+06   -5.81284e+06    6.38381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10300e+02   -2.24325e+02    4.30690e+01    5.96593e-06


DD  step 35824999  vol min/aver 0.729  load imb.: force  3.0%  pme mesh/force 0.577
           Step           Time
       35825000    71650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33542e+04    1.22597e+05    8.24464e+04    7.25788e+03   -2.29140e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55674e+04    7.35226e+05    1.14005e+06   -7.81959e+04   -9.43437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30570e+04   -7.31592e+06    1.49995e+06   -5.81598e+06    6.38552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09340e+02   -2.24660e+02    5.35226e+00    5.96755e-06


DD  step 35829999  vol min/aver 0.733  load imb.: force  2.5%  pme mesh/force 0.549
           Step           Time
       35830000    71660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30056e+04    1.22438e+05    8.26126e+04    7.50635e+03   -2.28908e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55652e+04    7.34427e+05    1.13391e+06   -7.81233e+04   -9.42812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29824e+04   -7.31669e+06    1.50484e+06   -5.81185e+06    6.38715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10349e+02   -2.24243e+02    1.36775e+01    5.92748e-06


DD  step 35834999  vol min/aver 0.732  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       35835000    71670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36908e+04    1.23933e+05    8.22463e+04    7.35797e+03   -2.30663e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54535e+04    7.31961e+05    1.13730e+06   -7.80911e+04   -9.42987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28697e+04   -7.31622e+06    1.50613e+06   -5.81009e+06    6.38896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10615e+02   -2.24059e+02   -2.83042e+01    5.92823e-06


DD  step 35839999  vol min/aver 0.692  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       35840000    71680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34242e+04    1.23295e+05    8.21348e+04    7.15389e+03   -2.29731e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58118e+04    7.32866e+05    1.13651e+06   -7.81876e+04   -9.42960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32583e+04   -7.31630e+06    1.50182e+06   -5.81448e+06    6.39054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09727e+02   -2.24612e+02    1.67759e+01    5.93515e-06


DD  step 35844999  vol min/aver 0.726  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       35845000    71690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36669e+04    1.23141e+05    8.22776e+04    7.28026e+03   -2.28834e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57591e+04    7.32679e+05    1.13906e+06   -7.82339e+04   -9.43781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29220e+04   -7.32214e+06    1.49851e+06   -5.82362e+06    6.39236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09045e+02   -2.24878e+02    1.12211e+01    5.95758e-06


DD  step 35849999  vol min/aver 0.736  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       35850000    71700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36583e+04    1.24333e+05    8.24281e+04    7.40412e+03   -2.29167e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55037e+04    7.32146e+05    1.13685e+06   -7.82095e+04   -9.42930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27096e+04   -7.31540e+06    1.50771e+06   -5.80768e+06    6.39400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10942e+02   -2.24738e+02    1.08897e+01    5.98602e-06


DD  step 35854999  vol min/aver 0.721  load imb.: force  2.3%  pme mesh/force 0.547
           Step           Time
       35855000    71710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26937e+04    1.22848e+05    8.25472e+04    7.55426e+03   -2.28920e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59021e+04    7.33821e+05    1.13667e+06   -7.82020e+04   -9.43097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29973e+04   -7.31703e+06    1.50651e+06   -5.81051e+06    6.39570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10694e+02   -2.24695e+02    3.26760e+01    5.96914e-06

Writing checkpoint, step 35856250 at Mon Jan 16 14:32:32 2023



DD  step 35859999  vol min/aver 0.716  load imb.: force  3.2%  pme mesh/force 0.561
           Step           Time
       35860000    71720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37363e+04    1.22903e+05    8.22148e+04    7.40604e+03   -2.29229e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55104e+04    7.33102e+05    1.13936e+06   -7.82181e+04   -9.43027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30745e+04   -7.31410e+06    1.50186e+06   -5.81224e+06    6.39750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09734e+02   -2.24787e+02    5.44727e+01    6.01123e-06


DD  step 35864999  vol min/aver 0.719  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       35865000    71730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32594e+04    1.23292e+05    8.25505e+04    7.52269e+03   -2.29739e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56941e+04    7.33597e+05    1.13354e+06   -7.80937e+04   -9.42742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30334e+04   -7.31600e+06    1.49922e+06   -5.81677e+06    6.39917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09191e+02   -2.24074e+02   -2.04082e+01    5.95050e-06


DD  step 35869999  vol min/aver 0.723  load imb.: force  3.8%  pme mesh/force 0.570
           Step           Time
       35870000    71740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31190e+04    1.23282e+05    8.21518e+04    7.20694e+03   -2.30382e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59480e+04    7.32929e+05    1.14074e+06   -7.82308e+04   -9.43693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29255e+04   -7.31990e+06    1.50401e+06   -5.81589e+06    6.40082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10179e+02   -2.24860e+02    6.92177e+01    6.00701e-06


DD  step 35874999  vol min/aver 0.709  load imb.: force  3.5%  pme mesh/force 0.558
           Step           Time
       35875000    71750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37090e+04    1.23907e+05    8.21537e+04    7.52165e+03   -2.33301e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55967e+04    7.31952e+05    1.13759e+06   -7.82445e+04   -9.43163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31508e+04   -7.31762e+06    1.50068e+06   -5.81694e+06    6.40266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09492e+02   -2.24939e+02    3.24339e+01    6.02363e-06


DD  step 35879999  vol min/aver 0.713  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       35880000    71760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32908e+04    1.23570e+05    8.18514e+04    7.24812e+03   -2.31372e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53828e+04    7.33124e+05    1.13243e+06   -7.82755e+04   -9.42571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30597e+04   -7.31717e+06    1.50144e+06   -5.81572e+06    6.40422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09649e+02   -2.25117e+02   -1.53373e+01    5.99441e-06


DD  step 35884999  vol min/aver 0.721  load imb.: force  3.1%  pme mesh/force 0.555
           Step           Time
       35885000    71770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30365e+04    1.23017e+05    8.21850e+04    7.51793e+03   -2.28622e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56049e+04    7.32178e+05    1.13714e+06   -7.82125e+04   -9.43424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29654e+04   -7.32167e+06    1.50120e+06   -5.82047e+06    6.40596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09598e+02   -2.24755e+02   -9.99562e+00    5.96112e-06


DD  step 35889999  vol min/aver 0.738  load imb.: force  3.6%  pme mesh/force 0.573
           Step           Time
       35890000    71780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38261e+04    1.23109e+05    8.30651e+04    7.41453e+03   -2.31271e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54743e+04    7.33501e+05    1.13459e+06   -7.81143e+04   -9.42257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34904e+04   -7.30934e+06    1.50153e+06   -5.80780e+06    6.40781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09668e+02   -2.24192e+02   -2.44877e+01    5.95986e-06


DD  step 35894999  vol min/aver 0.735  load imb.: force  2.8%  pme mesh/force 0.551
           Step           Time
       35895000    71790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33560e+04    1.23733e+05    8.18559e+04    7.43863e+03   -2.27924e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56036e+04    7.32270e+05    1.12858e+06   -7.82516e+04   -9.42144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29980e+04   -7.31665e+06    1.49892e+06   -5.81773e+06    6.40945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09128e+02   -2.24979e+02   -1.91399e+01    5.98689e-06


DD  step 35899999  vol min/aver 0.729  load imb.: force  2.3%  pme mesh/force 0.549
           Step           Time
       35900000    71800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35288e+04    1.22199e+05    8.23435e+04    7.25917e+03   -2.28175e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58628e+04    7.33461e+05    1.13416e+06   -7.81844e+04   -9.42827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33751e+04   -7.31709e+06    1.50237e+06   -5.81472e+06    6.41105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09840e+02   -2.24594e+02   -1.58938e+01    5.96274e-06


DD  step 35904999  vol min/aver 0.737  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       35905000    71810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34420e+04    1.23643e+05    8.26879e+04    7.51117e+03   -2.30489e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52375e+04    7.32226e+05    1.13957e+06   -7.81522e+04   -9.42657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32110e+04   -7.31024e+06    1.50572e+06   -5.80452e+06    6.41278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10530e+02   -2.24409e+02    5.08184e+01    6.00669e-06


DD  step 35909999  vol min/aver 0.727  load imb.: force  3.4%  pme mesh/force 0.561
           Step           Time
       35910000    71820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35722e+04    1.22763e+05    8.19582e+04    7.46496e+03   -2.29818e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58226e+04    7.32776e+05    1.13266e+06   -7.82578e+04   -9.42778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28896e+04   -7.31912e+06    1.50126e+06   -5.81786e+06    6.41450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09611e+02   -2.25015e+02   -2.75106e+01    5.97335e-06


DD  step 35914999  vol min/aver 0.718  load imb.: force  3.6%  pme mesh/force 0.577
           Step           Time
       35915000    71830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28830e+04    1.23024e+05    8.24734e+04    7.27507e+03   -2.32965e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56233e+04    7.32640e+05    1.13606e+06   -7.81582e+04   -9.42534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34511e+04   -7.31336e+06    1.50319e+06   -5.81017e+06    6.41621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10009e+02   -2.24443e+02    2.26232e+01    6.00462e-06


DD  step 35919999  vol min/aver 0.711  load imb.: force  3.3%  pme mesh/force 0.575
           Step           Time
       35920000    71840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34882e+04    1.24004e+05    8.29262e+04    7.32002e+03   -2.31789e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55345e+04    7.32521e+05    1.13595e+06   -7.82009e+04   -9.42997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32216e+04   -7.31638e+06    1.50672e+06   -5.80966e+06    6.41792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10737e+02   -2.24688e+02    3.32562e+01    6.01291e-06


DD  step 35924999  vol min/aver 0.737  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       35925000    71850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36210e+04    1.21963e+05    8.24681e+04    7.39987e+03   -2.28704e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54202e+04    7.34042e+05    1.13823e+06   -7.80660e+04   -9.43664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29688e+04   -7.32147e+06    1.50202e+06   -5.81945e+06    6.41960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09767e+02   -2.23915e+02   -5.46116e+01    5.97749e-06


DD  step 35929999  vol min/aver 0.720  load imb.: force  2.1%  pme mesh/force 0.548
           Step           Time
       35930000    71860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27716e+04    1.23775e+05    8.22368e+04    7.39625e+03   -2.28336e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53231e+04    7.32616e+05    1.13770e+06   -7.81928e+04   -9.43103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30186e+04   -7.31721e+06    1.50018e+06   -5.81703e+06    6.42132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09388e+02   -2.24642e+02    2.39482e+01    5.88974e-06


DD  step 35934999  vol min/aver 0.732  load imb.: force  3.5%  pme mesh/force 0.574
           Step           Time
       35935000    71870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33834e+04    1.23221e+05    8.25580e+04    7.43617e+03   -2.30528e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57185e+04    7.33557e+05    1.13536e+06   -7.82867e+04   -9.43179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28406e+04   -7.31905e+06    1.50378e+06   -5.81527e+06    6.42298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10131e+02   -2.25181e+02    1.30231e+01    5.99986e-06


DD  step 35939999  vol min/aver 0.735  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       35940000    71880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36301e+04    1.23720e+05    8.28125e+04    7.48410e+03   -2.29684e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54501e+04    7.32802e+05    1.13362e+06   -7.81230e+04   -9.42498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28890e+04   -7.31366e+06    1.50917e+06   -5.80449e+06    6.42465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11243e+02   -2.24242e+02   -3.14486e+01    6.02996e-06


DD  step 35944999  vol min/aver 0.736  load imb.: force  2.6%  pme mesh/force 0.549
           Step           Time
       35945000    71890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37084e+04    1.22667e+05    8.19714e+04    7.31846e+03   -2.30991e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58475e+04    7.33482e+05    1.13681e+06   -7.80856e+04   -9.43123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29919e+04   -7.31762e+06    1.50233e+06   -5.81529e+06    6.42635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09831e+02   -2.24027e+02    8.16757e-01    6.05110e-06


DD  step 35949999  vol min/aver 0.733  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       35950000    71900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36612e+04    1.22434e+05    8.19762e+04    7.38914e+03   -2.31225e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58744e+04    7.32677e+05    1.13657e+06   -7.81413e+04   -9.43178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28556e+04   -7.31961e+06    1.50088e+06   -5.81872e+06    6.42804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09533e+02   -2.24347e+02   -1.46115e+01    5.99176e-06


DD  step 35954999  vol min/aver 0.738  load imb.: force  2.1%  pme mesh/force 0.547
           Step           Time
       35955000    71910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35509e+04    1.23849e+05    8.19981e+04    7.33169e+03   -2.29580e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57333e+04    7.32769e+05    1.13327e+06   -7.81069e+04   -9.42694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30962e+04   -7.31641e+06    1.50320e+06   -5.81321e+06    6.42983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10011e+02   -2.24149e+02   -4.12190e+01    5.94249e-06


DD  step 35959999  vol min/aver 0.717  load imb.: force  4.0%  pme mesh/force 0.592
           Step           Time
       35960000    71920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37126e+04    1.22914e+05    8.22946e+04    7.45775e+03   -2.27993e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52318e+04    7.32097e+05    1.13834e+06   -7.81390e+04   -9.43374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28429e+04   -7.31979e+06    1.50442e+06   -5.81537e+06    6.43139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10263e+02   -2.24333e+02   -5.18007e+00    5.98906e-06


DD  step 35964999  vol min/aver 0.738  load imb.: force  4.1%  pme mesh/force 0.581
           Step           Time
       35965000    71930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33769e+04    1.23687e+05    8.19580e+04    7.46432e+03   -2.30167e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58227e+04    7.33480e+05    1.13939e+06   -7.81812e+04   -9.43041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32868e+04   -7.31314e+06    1.50202e+06   -5.81112e+06    6.43309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09767e+02   -2.24575e+02    6.66048e+01    5.98017e-06


DD  step 35969999  vol min/aver 0.728  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       35970000    71940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34818e+04    1.22594e+05    8.23317e+04    7.28575e+03   -2.30347e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55100e+04    7.32707e+05    1.13939e+06   -7.82041e+04   -9.43243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29126e+04   -7.31746e+06    1.50524e+06   -5.81222e+06    6.43466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10432e+02   -2.24707e+02    3.58881e+01    5.98851e-06


DD  step 35974999  vol min/aver 0.721  load imb.: force  2.8%  pme mesh/force 0.581
           Step           Time
       35975000    71950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36185e+04    1.23046e+05    8.22579e+04    7.39529e+03   -2.29831e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53441e+04    7.33451e+05    1.13707e+06   -7.82151e+04   -9.43527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29609e+04   -7.32133e+06    1.50237e+06   -5.81896e+06    6.43654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09840e+02   -2.24770e+02   -1.77990e+01    5.98548e-06


DD  step 35979999  vol min/aver 0.721  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       35980000    71960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34628e+04    1.22454e+05    8.24019e+04    7.48748e+03   -2.28686e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54911e+04    7.33258e+05    1.13520e+06   -7.80663e+04   -9.42670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30930e+04   -7.31480e+06    1.50505e+06   -5.80975e+06    6.43809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10392e+02   -2.23916e+02   -3.11879e+01    5.94660e-06


DD  step 35984999  vol min/aver 0.724  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       35985000    71970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27257e+04    1.22638e+05    8.20862e+04    7.49049e+03   -2.31774e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55689e+04    7.34957e+05    1.13760e+06   -7.83321e+04   -9.44206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27702e+04   -7.32774e+06    1.50510e+06   -5.82264e+06    6.43983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10403e+02   -2.25442e+02    3.91071e+01    5.96122e-06


DD  step 35989999  vol min/aver 0.713  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       35990000    71980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37244e+04    1.23463e+05    8.27038e+04    7.18769e+03   -2.29992e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57752e+04    7.33558e+05    1.13865e+06   -7.83368e+04   -9.43315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27844e+04   -7.31664e+06    1.50609e+06   -5.81054e+06    6.44154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10608e+02   -2.25469e+02    8.77584e+01    5.93941e-06

Writing checkpoint, step 35992000 at Mon Jan 16 14:47:32 2023



DD  step 35994999  vol min/aver 0.715  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       35995000    71990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36605e+04    1.23063e+05    8.26013e+04    7.69911e+03   -2.34023e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53644e+04    7.32466e+05    1.13192e+06   -7.81971e+04   -9.42162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30422e+04   -7.31341e+06    1.50392e+06   -5.80949e+06    6.44324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10159e+02   -2.24666e+02   -3.78762e+01    5.96663e-06


DD  step 35999999  vol min/aver 0.707  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       36000000    72000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38296e+04    1.22810e+05    8.22448e+04    7.53600e+03   -2.28542e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55515e+04    7.32388e+05    1.13738e+06   -7.81569e+04   -9.42964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30535e+04   -7.31587e+06    1.50035e+06   -5.81552e+06    6.44506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09422e+02   -2.24436e+02    8.68271e+00    5.88944e-06


DD  step 36004999  vol min/aver 0.725  load imb.: force  3.6%  pme mesh/force 0.563
           Step           Time
       36005000    72010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31758e+04    1.23335e+05    8.24561e+04    7.29101e+03   -2.26682e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54313e+04    7.32684e+05    1.13427e+06   -7.81736e+04   -9.42323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32173e+04   -7.31221e+06    1.50390e+06   -5.80832e+06    6.44656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10155e+02   -2.24532e+02    2.31247e+00    5.95432e-06


DD  step 36009999  vol min/aver 0.701  load imb.: force  3.6%  pme mesh/force 0.575
           Step           Time
       36010000    72020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33186e+04    1.23612e+05    8.23440e+04    7.51805e+03   -2.27653e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56344e+04    7.33170e+05    1.14038e+06   -7.82359e+04   -9.43214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27892e+04   -7.31437e+06    1.50343e+06   -5.81094e+06    6.44832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10059e+02   -2.24889e+02    6.27989e+01    6.03851e-06


DD  step 36014999  vol min/aver 0.727  load imb.: force  2.6%  pme mesh/force 0.545
           Step           Time
       36015000    72030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34614e+04    1.23358e+05    8.21890e+04    7.36270e+03   -2.25913e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57671e+04    7.33461e+05    1.13781e+06   -7.82726e+04   -9.43309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24457e+04   -7.31810e+06    1.50346e+06   -5.81464e+06    6.45008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10065e+02   -2.25100e+02    2.56764e+01    5.97733e-06


DD  step 36019999  vol min/aver 0.734  load imb.: force  2.6%  pme mesh/force 0.549
           Step           Time
       36020000    72040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34795e+04    1.23173e+05    8.21856e+04    7.19849e+03   -2.31412e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56529e+04    7.33136e+05    1.13298e+06   -7.81891e+04   -9.42569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28849e+04   -7.31632e+06    1.50333e+06   -5.81300e+06    6.45170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10037e+02   -2.24621e+02   -9.97130e+00    5.93676e-06


DD  step 36024999  vol min/aver 0.716  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       36025000    72050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37771e+04    1.23139e+05    8.22976e+04    7.41937e+03   -2.28913e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51749e+04    7.33476e+05    1.13565e+06   -7.81787e+04   -9.43010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29481e+04   -7.31729e+06    1.50239e+06   -5.81491e+06    6.45341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09843e+02   -2.24561e+02   -4.73233e+01    5.94916e-06


DD  step 36029999  vol min/aver 0.731  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       36030000    72060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33815e+04    1.22958e+05    8.18915e+04    7.34086e+03   -2.31169e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57824e+04    7.32778e+05    1.13836e+06   -7.81825e+04   -9.43267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29384e+04   -7.31854e+06    1.50174e+06   -5.81680e+06    6.45507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09711e+02   -2.24583e+02    4.19653e+01    5.96699e-06


DD  step 36034999  vol min/aver 0.735  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       36035000    72070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34259e+04    1.22898e+05    8.23726e+04    7.32507e+03   -2.29614e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56756e+04    7.31696e+05    1.13517e+06   -7.81817e+04   -9.42290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25206e+04   -7.31296e+06    1.50251e+06   -5.81045e+06    6.45677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09869e+02   -2.24578e+02   -1.90747e+01    5.99738e-06


DD  step 36039999  vol min/aver 0.728  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       36040000    72080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38011e+04    1.22813e+05    8.21370e+04    7.55097e+03   -2.32669e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55126e+04    7.31758e+05    1.13630e+06   -7.81394e+04   -9.42779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29949e+04   -7.31633e+06    1.50196e+06   -5.81436e+06    6.45850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09756e+02   -2.24335e+02   -3.93126e+01    5.97515e-06


DD  step 36044999  vol min/aver 0.730  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       36045000    72090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39131e+04    1.23366e+05    8.22487e+04    7.37401e+03   -2.27561e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57962e+04    7.31959e+05    1.13945e+06   -7.81432e+04   -9.43453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31515e+04   -7.31817e+06    1.50563e+06   -5.81254e+06    6.46020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10512e+02   -2.24358e+02    3.79481e+01    5.97919e-06


DD  step 36049999  vol min/aver 0.736  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       36050000    72100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39274e+04    1.22982e+05    8.24600e+04    7.54996e+03   -2.30054e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56325e+04    7.33136e+05    1.13713e+06   -7.81775e+04   -9.42826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30914e+04   -7.31354e+06    1.50272e+06   -5.81082e+06    6.46191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09911e+02   -2.24554e+02    1.05444e+01    5.98739e-06


DD  step 36054999  vol min/aver 0.740  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       36055000    72110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38073e+04    1.23231e+05    8.27393e+04    7.33488e+03   -2.28551e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52486e+04    7.32606e+05    1.14048e+06   -7.81858e+04   -9.43359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28677e+04   -7.31632e+06    1.50177e+06   -5.81454e+06    6.46365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09717e+02   -2.24602e+02    1.37245e+01    5.94554e-06


DD  step 36059999  vol min/aver 0.743  load imb.: force  3.1%  pme mesh/force 0.567
           Step           Time
       36060000    72120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26311e+04    1.24178e+05    8.22129e+04    7.29842e+03   -2.29823e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57538e+04    7.31876e+05    1.13852e+06   -7.82045e+04   -9.43183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28745e+04   -7.31767e+06    1.50509e+06   -5.81258e+06    6.46523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10401e+02   -2.24709e+02    3.65049e+01    6.02198e-06


DD  step 36064999  vol min/aver 0.737  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       36065000    72130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36704e+04    1.23013e+05    8.24688e+04    7.30964e+03   -2.28449e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55287e+04    7.32189e+05    1.13140e+06   -7.81759e+04   -9.42296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26646e+04   -7.31574e+06    1.50627e+06   -5.80947e+06    6.46687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10643e+02   -2.24545e+02   -5.50356e+01    5.98632e-06


DD  step 36069999  vol min/aver 0.735  load imb.: force  3.7%  pme mesh/force 0.548
           Step           Time
       36070000    72140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36960e+04    1.23836e+05    8.32939e+04    7.53095e+03   -2.30687e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54691e+04    7.32675e+05    1.13949e+06   -7.81404e+04   -9.43132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28359e+04   -7.31370e+06    1.50344e+06   -5.81025e+06    6.46862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10062e+02   -2.24341e+02    1.05274e+01    5.93981e-06


DD  step 36074999  vol min/aver 0.728  load imb.: force  3.4%  pme mesh/force 0.566
           Step           Time
       36075000    72150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35161e+04    1.23068e+05    8.19710e+04    7.28649e+03   -2.32014e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55640e+04    7.31878e+05    1.13704e+06   -7.82006e+04   -9.43049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33384e+04   -7.31823e+06    1.50245e+06   -5.81578e+06    6.47027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09856e+02   -2.24687e+02   -9.94919e+00    5.97821e-06


DD  step 36079999  vol min/aver 0.727  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       36080000    72160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41020e+04    1.23022e+05    8.24020e+04    7.33296e+03   -2.29257e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59063e+04    7.32552e+05    1.13851e+06   -7.81973e+04   -9.43307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28623e+04   -7.31750e+06    1.50302e+06   -5.81447e+06    6.47204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09975e+02   -2.24668e+02    1.51948e+01    6.05314e-06


DD  step 36084999  vol min/aver 0.737  load imb.: force  3.3%  pme mesh/force 0.568
           Step           Time
       36085000    72170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36544e+04    1.22607e+05    8.27744e+04    7.48497e+03   -2.29623e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55803e+04    7.32670e+05    1.13313e+06   -7.81449e+04   -9.42672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30314e+04   -7.31690e+06    1.50447e+06   -5.81243e+06    6.47366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10273e+02   -2.24367e+02   -4.49965e+01    5.93805e-06


DD  step 36089999  vol min/aver 0.729  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       36090000    72180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41733e+04    1.23310e+05    8.22384e+04    7.31713e+03   -2.29814e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55085e+04    7.32371e+05    1.13327e+06   -7.82420e+04   -9.42483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29329e+04   -7.31493e+06    1.50255e+06   -5.81238e+06    6.47532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09877e+02   -2.24924e+02   -4.00331e+01    5.95934e-06


DD  step 36094999  vol min/aver 0.733  load imb.: force  3.9%  pme mesh/force 0.583
           Step           Time
       36095000    72190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29950e+04    1.23157e+05    8.28992e+04    7.48062e+03   -2.32873e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58088e+04    7.34025e+05    1.14014e+06   -7.82135e+04   -9.43633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28856e+04   -7.31844e+06    1.50084e+06   -5.81760e+06    6.47713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09525e+02   -2.24761e+02    7.00812e+01    6.01202e-06


DD  step 36099999  vol min/aver 0.734  load imb.: force  3.2%  pme mesh/force 0.561
           Step           Time
       36100000    72200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34503e+04    1.23657e+05    8.18631e+04    7.42987e+03   -2.27780e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54381e+04    7.32839e+05    1.13748e+06   -7.81569e+04   -9.43449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31469e+04   -7.32013e+06    1.50174e+06   -5.81839e+06    6.47879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09710e+02   -2.24436e+02   -7.04086e+00    5.96996e-06


DD  step 36104999  vol min/aver 0.718  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       36105000    72210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.25354e+04    1.23232e+05    8.26898e+04    7.20429e+03   -2.29854e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58194e+04    7.34110e+05    1.13832e+06   -7.82100e+04   -9.43206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33700e+04   -7.31598e+06    1.50337e+06   -5.81261e+06    6.48035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10046e+02   -2.24741e+02    3.91411e+01    5.95976e-06


DD  step 36109999  vol min/aver 0.732  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       36110000    72220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32337e+04    1.23068e+05    8.23270e+04    7.36499e+03   -2.28182e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56141e+04    7.33161e+05    1.13403e+06   -7.82916e+04   -9.42952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29075e+04   -7.31892e+06    1.50229e+06   -5.81663e+06    6.48202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09824e+02   -2.25209e+02    2.61810e+01    5.92749e-06


DD  step 36114999  vol min/aver 0.724  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       36115000    72230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33548e+04    1.22855e+05    8.21802e+04    7.34455e+03   -2.30074e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56813e+04    7.32762e+05    1.13318e+06   -7.81910e+04   -9.42714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32700e+04   -7.31771e+06    1.50208e+06   -5.81563e+06    6.48368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09781e+02   -2.24632e+02   -1.14091e+01    5.98799e-06


DD  step 36119999  vol min/aver 0.719  load imb.: force  3.0%  pme mesh/force 0.591
           Step           Time
       36120000    72240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34136e+04    1.23135e+05    8.21503e+04    7.48302e+03   -2.29203e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57969e+04    7.32941e+05    1.13232e+06   -7.82226e+04   -9.42650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30513e+04   -7.31735e+06    1.50656e+06   -5.81079e+06    6.48549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10704e+02   -2.24813e+02   -1.09678e+01    5.94886e-06


DD  step 36124999  vol min/aver 0.718  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       36125000    72250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36376e+04    1.23589e+05    8.24696e+04    7.38777e+03   -2.29724e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56348e+04    7.32904e+05    1.13185e+06   -7.81369e+04   -9.42329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33347e+04   -7.31359e+06    1.50059e+06   -5.81301e+06    6.48719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09472e+02   -2.24321e+02   -2.49175e+01    5.99200e-06

Writing checkpoint, step 36127650 at Mon Jan 16 15:02:32 2023



DD  step 36129999  vol min/aver 0.716  load imb.: force  3.2%  pme mesh/force 0.577
           Step           Time
       36130000    72260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37699e+04    1.22466e+05    8.20263e+04    7.32909e+03   -2.28323e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59401e+04    7.33197e+05    1.13863e+06   -7.82108e+04   -9.43714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26723e+04   -7.32215e+06    1.50281e+06   -5.81935e+06    6.48886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09930e+02   -2.24745e+02    3.83449e+01    5.98953e-06


DD  step 36134999  vol min/aver 0.725  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       36135000    72270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31242e+04    1.23296e+05    8.24787e+04    7.45255e+03   -2.27617e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57268e+04    7.32640e+05    1.14250e+06   -7.81738e+04   -9.43520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31601e+04   -7.31576e+06    1.50249e+06   -5.81326e+06    6.49054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09865e+02   -2.24533e+02    5.09610e+01    5.92637e-06


DD  step 36139999  vol min/aver 0.717  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       36140000    72280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35721e+04    1.23223e+05    8.30775e+04    7.83410e+03   -2.29179e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57140e+04    7.33373e+05    1.13448e+06   -7.81729e+04   -9.42693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30588e+04   -7.31369e+06    1.50358e+06   -5.81011e+06    6.49228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10090e+02   -2.24528e+02    1.28088e+00    6.04031e-06


DD  step 36144999  vol min/aver 0.722  load imb.: force  4.0%  pme mesh/force 0.602
           Step           Time
       36145000    72290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36121e+04    1.23537e+05    8.24373e+04    7.74622e+03   -2.28957e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52901e+04    7.33823e+05    1.13396e+06   -7.81265e+04   -9.42745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28435e+04   -7.31522e+06    1.50479e+06   -5.81043e+06    6.49399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10338e+02   -2.24261e+02   -3.65862e+01    5.98056e-06


DD  step 36149999  vol min/aver 0.727  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       36150000    72300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31822e+04    1.22508e+05    8.23008e+04    7.49545e+03   -2.30682e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57594e+04    7.32757e+05    1.14254e+06   -7.83134e+04   -9.43971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29302e+04   -7.32162e+06    1.50331e+06   -5.81832e+06    6.49552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10034e+02   -2.25335e+02    8.55996e+01    5.99372e-06


DD  step 36154999  vol min/aver 0.716  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       36155000    72310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35143e+04    1.23471e+05    8.21115e+04    7.36128e+03   -2.30289e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55259e+04    7.32380e+05    1.13578e+06   -7.81727e+04   -9.42798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31717e+04   -7.31587e+06    1.50344e+06   -5.81243e+06    6.49728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10061e+02   -2.24526e+02   -1.73996e+01    6.05258e-06


DD  step 36159999  vol min/aver 0.727  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       36160000    72320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31941e+04    1.23961e+05    8.23467e+04    7.37851e+03   -2.31373e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56190e+04    7.33347e+05    1.13813e+06   -7.81430e+04   -9.42785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30246e+04   -7.31213e+06    1.50510e+06   -5.80703e+06    6.49894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10403e+02   -2.24356e+02    3.25128e+01    5.99598e-06


DD  step 36164999  vol min/aver 0.714  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       36165000    72330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36001e+04    1.21749e+05    8.20796e+04    7.39362e+03   -2.29539e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56614e+04    7.33686e+05    1.13531e+06   -7.81308e+04   -9.43116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30388e+04   -7.31973e+06    1.50660e+06   -5.81313e+06    6.50059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10712e+02   -2.24286e+02   -2.84420e+01    5.95717e-06


DD  step 36169999  vol min/aver 0.733  load imb.: force  3.1%  pme mesh/force 0.576
           Step           Time
       36170000    72340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32556e+04    1.23603e+05    8.23362e+04    7.36617e+03   -2.27041e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55255e+04    7.34162e+05    1.13492e+06   -7.82474e+04   -9.42746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29019e+04   -7.31434e+06    1.50479e+06   -5.80955e+06    6.50224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10338e+02   -2.24955e+02    2.84680e+01    6.00661e-06


DD  step 36174999  vol min/aver 0.724  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       36175000    72350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32530e+04    1.22523e+05    8.23580e+04    7.30079e+03   -2.29262e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60172e+04    7.33146e+05    1.13488e+06   -7.81564e+04   -9.43296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29150e+04   -7.32165e+06    1.50256e+06   -5.81908e+06    6.50396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09880e+02   -2.24433e+02   -5.09835e+01    5.98129e-06


DD  step 36179999  vol min/aver 0.721  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       36180000    72360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.47530e+04    1.24021e+05    8.23911e+04    7.36420e+03   -2.30954e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55686e+04    7.32645e+05    1.13371e+06   -7.81869e+04   -9.42546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29982e+04   -7.31330e+06    1.50419e+06   -5.80910e+06    6.50581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10216e+02   -2.24608e+02   -3.76424e+01    5.97389e-06


DD  step 36184999  vol min/aver 0.723  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       36185000    72370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38469e+04    1.23695e+05    8.25498e+04    7.36606e+03   -2.28206e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55274e+04    7.32999e+05    1.13820e+06   -7.82362e+04   -9.43445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29000e+04   -7.31843e+06    1.50470e+06   -5.81373e+06    6.50741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10322e+02   -2.24891e+02   -8.03696e-01    6.01195e-06


DD  step 36189999  vol min/aver 0.715  load imb.: force  3.6%  pme mesh/force 0.580
           Step           Time
       36190000    72380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36149e+04    1.23330e+05    8.27449e+04    7.48423e+03   -2.32168e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54246e+04    7.33375e+05    1.13177e+06   -7.80534e+04   -9.42358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30084e+04   -7.31411e+06    1.50277e+06   -5.81134e+06    6.50898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09923e+02   -2.23842e+02   -8.00740e+01    5.98481e-06


DD  step 36194999  vol min/aver 0.725  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       36195000    72390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31953e+04    1.23449e+05    8.20818e+04    7.39111e+03   -2.28936e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57073e+04    7.33087e+05    1.13317e+06   -7.82339e+04   -9.43350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29178e+04   -7.32363e+06    1.50216e+06   -5.82146e+06    6.51069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09797e+02   -2.24878e+02   -1.44384e+01    6.01662e-06


DD  step 36199999  vol min/aver 0.727  load imb.: force  2.2%  pme mesh/force 0.552
           Step           Time
       36200000    72400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32521e+04    1.23027e+05    8.23195e+04    7.42977e+03   -2.30593e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56262e+04    7.33795e+05    1.13543e+06   -7.82390e+04   -9.42836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26929e+04   -7.31609e+06    1.50482e+06   -5.81127e+06    6.51233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10345e+02   -2.24907e+02    2.24069e+01    5.99045e-06


DD  step 36204999  vol min/aver 0.728  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       36205000    72410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37122e+04    1.22428e+05    8.27381e+04    7.43911e+03   -2.31928e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60071e+04    7.33621e+05    1.13425e+06   -7.81824e+04   -9.42831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29623e+04   -7.31653e+06    1.50866e+06   -5.80787e+06    6.51406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11137e+02   -2.24582e+02   -3.66281e+01    5.95390e-06


DD  step 36209999  vol min/aver 0.731  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       36210000    72420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34211e+04    1.23884e+05    8.26630e+04    7.57392e+03   -2.30715e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53769e+04    7.32173e+05    1.13540e+06   -7.82200e+04   -9.42727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29083e+04   -7.31516e+06    1.50133e+06   -5.81383e+06    6.51580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09625e+02   -2.24798e+02   -4.15870e+01    5.91758e-06


DD  step 36214999  vol min/aver 0.721  load imb.: force  3.2%  pme mesh/force 0.572
           Step           Time
       36215000    72430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31581e+04    1.23002e+05    8.24746e+04    7.13601e+03   -2.28003e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56031e+04    7.34401e+05    1.13524e+06   -7.80960e+04   -9.43195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31564e+04   -7.31868e+06    1.50612e+06   -5.81256e+06    6.51732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10613e+02   -2.24087e+02   -3.25617e+01    5.97502e-06


DD  step 36219999  vol min/aver 0.731  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       36220000    72440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36759e+04    1.22103e+05    8.26673e+04    7.58339e+03   -2.32892e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55507e+04    7.33327e+05    1.14016e+06   -7.81330e+04   -9.43364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29989e+04   -7.31699e+06    1.50343e+06   -5.81357e+06    6.51903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10058e+02   -2.24299e+02    4.08192e+00    5.98290e-06


DD  step 36224999  vol min/aver 0.724  load imb.: force  3.9%  pme mesh/force 0.584
           Step           Time
       36225000    72450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35656e+04    1.22315e+05    8.19818e+04    7.40477e+03   -2.31388e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54317e+04    7.33897e+05    1.13823e+06   -7.81570e+04   -9.43445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30864e+04   -7.31984e+06    1.50055e+06   -5.81928e+06    6.52081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09465e+02   -2.24437e+02    1.55502e+01    5.93780e-06


DD  step 36229999  vol min/aver 0.726  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       36230000    72460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38659e+04    1.23077e+05    8.21276e+04    7.44476e+03   -2.29257e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56892e+04    7.32250e+05    1.13693e+06   -7.81761e+04   -9.43592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24871e+04   -7.32315e+06    1.50276e+06   -5.82039e+06    6.52248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09921e+02   -2.24546e+02   -1.53264e+01    5.93577e-06


DD  step 36234999  vol min/aver 0.706  load imb.: force  5.1%  pme mesh/force 0.587
           Step           Time
       36235000    72470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30318e+04    1.23602e+05    8.22248e+04    7.44397e+03   -2.29817e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55883e+04    7.32059e+05    1.13290e+06   -7.81571e+04   -9.42477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29495e+04   -7.31611e+06    1.50075e+06   -5.81536e+06    6.52409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09506e+02   -2.24437e+02   -2.19755e+01    5.97442e-06


DD  step 36239999  vol min/aver 0.726  load imb.: force  2.0%  pme mesh/force 0.557
           Step           Time
       36240000    72480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27158e+04    1.22607e+05    8.26185e+04    7.51183e+03   -2.28156e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57381e+04    7.32755e+05    1.13597e+06   -7.81631e+04   -9.42812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27722e+04   -7.31641e+06    1.50285e+06   -5.81356e+06    6.52567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09939e+02   -2.24472e+02    2.71017e+01    6.02703e-06


DD  step 36244999  vol min/aver 0.728  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       36245000    72490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36174e+04    1.23063e+05    8.23242e+04    7.45507e+03   -2.30001e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55646e+04    7.32884e+05    1.13888e+06   -7.81786e+04   -9.43648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29164e+04   -7.32095e+06    1.50569e+06   -5.81526e+06    6.52742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10525e+02   -2.24561e+02   -9.70596e-01    5.98523e-06


DD  step 36249999  vol min/aver 0.729  load imb.: force  2.4%  pme mesh/force 0.547
           Step           Time
       36250000    72500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37712e+04    1.23214e+05    8.19421e+04    7.33426e+03   -2.26370e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55531e+04    7.33793e+05    1.13689e+06   -7.81263e+04   -9.43006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32541e+04   -7.31507e+06    1.50698e+06   -5.80810e+06    6.52921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10791e+02   -2.24260e+02   -2.22804e+01    5.97103e-06


DD  step 36254999  vol min/aver 0.717  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       36255000    72510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35199e+04    1.23151e+05    8.22949e+04    7.46291e+03   -2.28527e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56289e+04    7.33453e+05    1.13435e+06   -7.81755e+04   -9.42478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31619e+04   -7.31279e+06    1.50117e+06   -5.81162e+06    6.53086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09592e+02   -2.24543e+02   -1.69448e+01    6.02085e-06


DD  step 36259999  vol min/aver 0.712  load imb.: force  4.8%  pme mesh/force 0.612
           Step           Time
       36260000    72520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35564e+04    1.23302e+05    8.25481e+04    7.58834e+03   -2.29027e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58816e+04    7.32607e+05    1.13416e+06   -7.81354e+04   -9.42426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28969e+04   -7.31276e+06    1.50653e+06   -5.80622e+06    6.53248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10699e+02   -2.24313e+02   -2.86410e+01    6.05449e-06

Writing checkpoint, step 36263300 at Mon Jan 16 15:17:32 2023



DD  step 36264999  vol min/aver 0.707  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       36265000    72530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35290e+04    1.22517e+05    8.21391e+04    7.56150e+03   -2.28706e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56968e+04    7.32852e+05    1.13634e+06   -7.81829e+04   -9.42806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29630e+04   -7.31551e+06    1.50072e+06   -5.81479e+06    6.53422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09499e+02   -2.24585e+02    4.54739e+00    6.01969e-06


DD  step 36269999  vol min/aver 0.713  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       36270000    72540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33701e+04    1.22900e+05    8.22706e+04    7.39352e+03   -2.27529e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58430e+04    7.33293e+05    1.14123e+06   -7.82115e+04   -9.43944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31729e+04   -7.32093e+06    1.50350e+06   -5.81743e+06    6.53586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10072e+02   -2.24749e+02    4.75206e+01    6.07635e-06


DD  step 36274999  vol min/aver 0.724  load imb.: force  3.2%  pme mesh/force 0.560
           Step           Time
       36275000    72550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34601e+04    1.24978e+05    8.22465e+04    7.44546e+03   -2.31531e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56848e+04    7.33113e+05    1.13495e+06   -7.81530e+04   -9.42150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31662e+04   -7.30776e+06    1.50314e+06   -5.80462e+06    6.53768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09999e+02   -2.24413e+02    2.49990e+01    5.97732e-06


DD  step 36279999  vol min/aver 0.713  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       36280000    72560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32297e+04    1.23767e+05    8.23237e+04    7.39395e+03   -2.30254e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57759e+04    7.34109e+05    1.13533e+06   -7.81952e+04   -9.42754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30503e+04   -7.31378e+06    1.50598e+06   -5.80780e+06    6.53933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10584e+02   -2.24655e+02    3.63207e+01    6.00217e-06


DD  step 36284999  vol min/aver 0.722  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       36285000    72570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37665e+04    1.23078e+05    8.24761e+04    7.63927e+03   -2.31139e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59292e+04    7.32340e+05    1.13962e+06   -7.82491e+04   -9.43466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29705e+04   -7.31820e+06    1.50676e+06   -5.81144e+06    6.54086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10745e+02   -2.24965e+02    3.65299e+01    6.07767e-06


DD  step 36289999  vol min/aver 0.724  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       36290000    72580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28312e+04    1.23324e+05    8.23765e+04    7.37435e+03   -2.28962e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58728e+04    7.33801e+05    1.13610e+06   -7.81644e+04   -9.43033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29806e+04   -7.31673e+06    1.50428e+06   -5.81244e+06    6.54260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10235e+02   -2.24479e+02    3.08698e+01    6.00476e-06


DD  step 36294999  vol min/aver 0.711  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       36295000    72590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28587e+04    1.22304e+05    8.23356e+04    7.33936e+03   -2.31262e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58912e+04    7.33063e+05    1.13390e+06   -7.81948e+04   -9.42754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30920e+04   -7.31807e+06    1.50009e+06   -5.81798e+06    6.54424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09370e+02   -2.24653e+02    2.41835e+00    6.02521e-06


DD  step 36299999  vol min/aver 0.724  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       36300000    72600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37108e+04    1.22908e+05    8.23865e+04    7.52489e+03   -2.31710e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56765e+04    7.32971e+05    1.13781e+06   -7.81974e+04   -9.43188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27598e+04   -7.31750e+06    1.50562e+06   -5.81188e+06    6.54592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10510e+02   -2.24668e+02    9.68181e+00    6.02498e-06


DD  step 36304999  vol min/aver 0.725  load imb.: force  4.6%  pme mesh/force 0.600
           Step           Time
       36305000    72610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33690e+04    1.24040e+05    8.22072e+04    7.44220e+03   -2.30450e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56605e+04    7.33042e+05    1.13889e+06   -7.82423e+04   -9.43461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28894e+04   -7.31836e+06    1.50276e+06   -5.81559e+06    6.54774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09921e+02   -2.24926e+02    3.73157e+01    5.91453e-06


DD  step 36309999  vol min/aver 0.719  load imb.: force  3.0%  pme mesh/force 0.556
           Step           Time
       36310000    72620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30275e+04    1.23142e+05    8.28643e+04    7.53628e+03   -2.27842e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59193e+04    7.32483e+05    1.14128e+06   -7.82146e+04   -9.43817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29319e+04   -7.31999e+06    1.50585e+06   -5.81414e+06    6.54937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10558e+02   -2.24767e+02    5.70089e+01    6.05439e-06


DD  step 36314999  vol min/aver 0.724  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       36315000    72630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34263e+04    1.23892e+05    8.25672e+04    7.40885e+03   -2.31803e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56956e+04    7.32836e+05    1.13284e+06   -7.82352e+04   -9.43024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25949e+04   -7.32040e+06    1.50811e+06   -5.81229e+06    6.55099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11023e+02   -2.24885e+02   -3.85331e+01    6.00684e-06


DD  step 36319999  vol min/aver 0.734  load imb.: force  3.3%  pme mesh/force 0.557
           Step           Time
       36320000    72640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32255e+04    1.23707e+05    8.20378e+04    7.14605e+03   -2.26321e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57155e+04    7.33011e+05    1.14020e+06   -7.82654e+04   -9.43379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29312e+04   -7.31672e+06    1.50490e+06   -5.81182e+06    6.55265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10362e+02   -2.25059e+02    6.75566e+01    6.05603e-06


DD  step 36324999  vol min/aver 0.726  load imb.: force  3.3%  pme mesh/force 0.572
           Step           Time
       36325000    72650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36751e+04    1.23617e+05    8.25708e+04    7.51483e+03   -2.28416e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55299e+04    7.33389e+05    1.13354e+06   -7.81677e+04   -9.42299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32652e+04   -7.31089e+06    1.50523e+06   -5.80566e+06    6.55437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10429e+02   -2.24498e+02   -4.32347e+01    6.07223e-06


DD  step 36329999  vol min/aver 0.730  load imb.: force  2.0%  pme mesh/force 0.556
           Step           Time
       36330000    72660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36205e+04    1.22800e+05    8.22924e+04    7.34696e+03   -2.30112e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54344e+04    7.33543e+05    1.13703e+06   -7.81356e+04   -9.43332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28612e+04   -7.31954e+06    1.50331e+06   -5.81622e+06    6.55597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10035e+02   -2.24314e+02   -2.33795e+01    6.06816e-06


DD  step 36334999  vol min/aver 0.710  load imb.: force  2.9%  pme mesh/force 0.550
           Step           Time
       36335000    72670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36899e+04    1.22962e+05    8.24964e+04    7.59770e+03   -2.30385e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55589e+04    7.33143e+05    1.13288e+06   -7.80988e+04   -9.42194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31962e+04   -7.31156e+06    1.50377e+06   -5.80779e+06    6.55769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10129e+02   -2.24103e+02   -2.98154e+01    5.95771e-06


DD  step 36339999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.548
           Step           Time
       36340000    72680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36956e+04    1.23263e+05    8.24089e+04    7.47061e+03   -2.30075e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58357e+04    7.33108e+05    1.13502e+06   -7.81728e+04   -9.43229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29440e+04   -7.31972e+06    1.50416e+06   -5.81556e+06    6.55933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10208e+02   -2.24527e+02   -2.52838e+01    5.94160e-06


DD  step 36344999  vol min/aver 0.723  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       36345000    72690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37830e+04    1.23745e+05    8.19200e+04    7.42123e+03   -2.34575e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59613e+04    7.32372e+05    1.13379e+06   -7.82346e+04   -9.42480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29498e+04   -7.31454e+06    1.50607e+06   -5.80847e+06    6.56110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10603e+02   -2.24882e+02    1.57913e+01    6.02399e-06


DD  step 36349999  vol min/aver 0.715  load imb.: force  3.5%  pme mesh/force 0.566
           Step           Time
       36350000    72700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32625e+04    1.23433e+05    8.20506e+04    7.42741e+03   -2.27939e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55645e+04    7.32695e+05    1.14220e+06   -7.81360e+04   -9.43338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29910e+04   -7.31469e+06    1.50385e+06   -5.81084e+06    6.56275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10144e+02   -2.24316e+02    7.35910e+01    5.95887e-06


DD  step 36354999  vol min/aver 0.720  load imb.: force  3.4%  pme mesh/force 0.563
           Step           Time
       36355000    72710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33484e+04    1.23406e+05    8.24925e+04    7.38935e+03   -2.29485e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57564e+04    7.32548e+05    1.13854e+06   -7.81830e+04   -9.42983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30773e+04   -7.31440e+06    1.50384e+06   -5.81056e+06    6.56441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10144e+02   -2.24585e+02    3.19220e+01    6.10030e-06


DD  step 36359999  vol min/aver 0.721  load imb.: force  5.8%  pme mesh/force 0.601
           Step           Time
       36360000    72720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40809e+04    1.23260e+05    8.21819e+04    7.41725e+03   -2.28179e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56323e+04    7.32294e+05    1.13269e+06   -7.82114e+04   -9.42961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29902e+04   -7.32009e+06    1.50262e+06   -5.81747e+06    6.56617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09891e+02   -2.24748e+02   -4.56548e+01    6.00191e-06


DD  step 36364999  vol min/aver 0.717  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       36365000    72730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27707e+04    1.22124e+05    8.22790e+04    7.17624e+03   -2.32233e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57605e+04    7.33370e+05    1.13307e+06   -7.82389e+04   -9.43140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26584e+04   -7.32366e+06    1.49772e+06   -5.82593e+06    6.56794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08882e+02   -2.24907e+02    1.08669e+01    6.02070e-06


DD  step 36369999  vol min/aver 0.729  load imb.: force  2.6%  pme mesh/force 0.550
           Step           Time
       36370000    72740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35943e+04    1.22059e+05    8.19637e+04    7.34632e+03   -2.27089e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57860e+04    7.33392e+05    1.13583e+06   -7.81456e+04   -9.42975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29833e+04   -7.31765e+06    1.50486e+06   -5.81279e+06    6.56950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10354e+02   -2.24371e+02    5.18681e+00    5.99888e-06


DD  step 36374999  vol min/aver 0.720  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       36375000    72750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31476e+04    1.23629e+05    8.20093e+04    7.52409e+03   -2.30638e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52683e+04    7.33133e+05    1.13346e+06   -7.82257e+04   -9.42603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28047e+04   -7.31635e+06    1.49863e+06   -5.81771e+06    6.57134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09070e+02   -2.24831e+02   -6.97947e+01    6.01469e-06


DD  step 36379999  vol min/aver 0.722  load imb.: force  3.6%  pme mesh/force 0.583
           Step           Time
       36380000    72760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33783e+04    1.24047e+05    8.25284e+04    7.48873e+03   -2.28540e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56923e+04    7.32359e+05    1.13618e+06   -7.81345e+04   -9.42393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29052e+04   -7.31034e+06    1.50352e+06   -5.80682e+06    6.57304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10078e+02   -2.24308e+02    9.38309e-01    5.99433e-06


DD  step 36384999  vol min/aver 0.721  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       36385000    72770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31838e+04    1.23978e+05    8.24725e+04    7.49191e+03   -2.30430e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57244e+04    7.32556e+05    1.12840e+06   -7.81944e+04   -9.42056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30005e+04   -7.31499e+06    1.50605e+06   -5.80894e+06    6.57461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10599e+02   -2.24651e+02   -2.90477e+01    6.00539e-06


DD  step 36389999  vol min/aver 0.718  load imb.: force  3.2%  pme mesh/force 0.563
           Step           Time
       36390000    72780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31475e+04    1.23757e+05    8.20606e+04    7.54803e+03   -2.31805e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56618e+04    7.32758e+05    1.13800e+06   -7.82029e+04   -9.43189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30198e+04   -7.31733e+06    1.50107e+06   -5.81625e+06    6.57636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09573e+02   -2.24700e+02    1.32788e+01    6.00330e-06


DD  step 36394999  vol min/aver 0.722  load imb.: force  3.1%  pme mesh/force 0.577
           Step           Time
       36395000    72790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32629e+04    1.23378e+05    8.25311e+04    7.60430e+03   -2.31225e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53043e+04    7.33186e+05    1.13381e+06   -7.82201e+04   -9.42859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28987e+04   -7.31795e+06    1.50255e+06   -5.81540e+06    6.57794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09878e+02   -2.24799e+02   -3.43033e+01    5.99373e-06

Writing checkpoint, step 36398950 at Mon Jan 16 15:32:33 2023



DD  step 36399999  vol min/aver 0.724  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       36400000    72800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35888e+04    1.22984e+05    8.23241e+04    7.47783e+03   -2.31673e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55936e+04    7.32652e+05    1.13471e+06   -7.82184e+04   -9.42591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30878e+04   -7.31488e+06    1.50352e+06   -5.81136e+06    6.57967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10077e+02   -2.24789e+02   -9.29324e+00    6.03562e-06


DD  step 36404999  vol min/aver 0.711  load imb.: force  4.5%  pme mesh/force 0.583
           Step           Time
       36405000    72810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37896e+04    1.24392e+05    8.23078e+04    7.19016e+03   -2.27946e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56074e+04    7.31736e+05    1.13586e+06   -7.82162e+04   -9.42672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29978e+04   -7.31385e+06    1.50265e+06   -5.81120e+06    6.58138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09897e+02   -2.24776e+02   -1.80799e+01    6.13464e-06


DD  step 36409999  vol min/aver 0.724  load imb.: force  3.2%  pme mesh/force 0.551
           Step           Time
       36410000    72820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32752e+04    1.23682e+05    8.22785e+04    7.48563e+03   -2.28318e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59842e+04    7.33797e+05    1.13934e+06   -7.81729e+04   -9.43538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29460e+04   -7.31760e+06    1.50525e+06   -5.81234e+06    6.58308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10435e+02   -2.24527e+02    4.15114e+01    6.01326e-06


DD  step 36414999  vol min/aver 0.717  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       36415000    72830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37197e+04    1.24496e+05    8.28558e+04    7.45769e+03   -2.29676e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57143e+04    7.32219e+05    1.13428e+06   -7.80925e+04   -9.42588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29906e+04   -7.31321e+06    1.50633e+06   -5.80688e+06    6.58463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10657e+02   -2.24067e+02   -2.10218e+01    6.04957e-06


DD  step 36419999  vol min/aver 0.721  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       36420000    72840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30026e+04    1.23036e+05    8.21279e+04    7.54064e+03   -2.29412e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58361e+04    7.33734e+05    1.13265e+06   -7.81898e+04   -9.43201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30364e+04   -7.32218e+06    1.50408e+06   -5.81811e+06    6.58634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10192e+02   -2.24625e+02   -4.21452e+01    5.97139e-06


DD  step 36424999  vol min/aver 0.722  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       36425000    72850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42531e+04    1.23253e+05    8.21857e+04    7.47563e+03   -2.29931e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55999e+04    7.34054e+05    1.13602e+06   -7.82349e+04   -9.42752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34257e+04   -7.31248e+06    1.50421e+06   -5.80827e+06    6.58806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10218e+02   -2.24883e+02    7.79173e+00    6.09615e-06


DD  step 36429999  vol min/aver 0.715  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       36430000    72860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37748e+04    1.22903e+05    8.21926e+04    7.54560e+03   -2.30751e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55700e+04    7.33549e+05    1.13699e+06   -7.82072e+04   -9.43527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27205e+04   -7.32130e+06    1.50400e+06   -5.81730e+06    6.58965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10177e+02   -2.24725e+02   -2.64263e+01    6.06028e-06


DD  step 36434999  vol min/aver 0.725  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       36435000    72870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36141e+04    1.23021e+05    8.26509e+04    7.50711e+03   -2.30247e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57279e+04    7.32909e+05    1.13044e+06   -7.81470e+04   -9.42069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28109e+04   -7.31318e+06    1.50628e+06   -5.80689e+06    6.59127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10647e+02   -2.24379e+02   -2.66250e+01    6.08238e-06


DD  step 36439999  vol min/aver 0.714  load imb.: force  3.6%  pme mesh/force 0.577
           Step           Time
       36440000    72880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34521e+04    1.23620e+05    8.26179e+04    7.24353e+03   -2.30687e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57657e+04    7.33756e+05    1.13756e+06   -7.82678e+04   -9.43213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32437e+04   -7.31621e+06    1.50392e+06   -5.81229e+06    6.59304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10160e+02   -2.25073e+02    4.00759e+01    6.00143e-06


DD  step 36444999  vol min/aver 0.728  load imb.: force  3.1%  pme mesh/force 0.553
           Step           Time
       36445000    72890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31895e+04    1.23497e+05    8.22765e+04    7.40102e+03   -2.30527e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57072e+04    7.32386e+05    1.13943e+06   -7.81200e+04   -9.43096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27700e+04   -7.31548e+06    1.50248e+06   -5.81301e+06    6.59464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09862e+02   -2.24224e+02    4.42712e+01    6.00423e-06


DD  step 36449999  vol min/aver 0.718  load imb.: force  3.2%  pme mesh/force 0.560
           Step           Time
       36450000    72900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33247e+04    1.23865e+05    8.23583e+04    7.39132e+03   -2.29804e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56263e+04    7.31589e+05    1.14307e+06   -7.81593e+04   -9.43645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29102e+04   -7.31746e+06    1.50313e+06   -5.81433e+06    6.59629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09997e+02   -2.24449e+02    4.09877e+01    6.06845e-06


DD  step 36454999  vol min/aver 0.714  load imb.: force  4.1%  pme mesh/force 0.588
           Step           Time
       36455000    72910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31109e+04    1.23106e+05    8.18286e+04    7.26462e+03   -2.28015e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60041e+04    7.32006e+05    1.13684e+06   -7.82913e+04   -9.42963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31322e+04   -7.31743e+06    1.50313e+06   -5.81430e+06    6.59803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09996e+02   -2.25208e+02    5.93763e+01    6.00613e-06


DD  step 36459999  vol min/aver 0.733  load imb.: force  3.6%  pme mesh/force 0.566
           Step           Time
       36460000    72920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33769e+04    1.23006e+05    8.21176e+04    7.37627e+03   -2.31924e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55595e+04    7.32464e+05    1.13682e+06   -7.83285e+04   -9.43498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24295e+04   -7.32335e+06    1.50193e+06   -5.82142e+06    6.59969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09749e+02   -2.25421e+02    2.30732e+01    6.00405e-06


DD  step 36464999  vol min/aver 0.724  load imb.: force  3.5%  pme mesh/force 0.558
           Step           Time
       36465000    72930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27335e+04    1.22177e+05    8.24599e+04    7.65578e+03   -2.28080e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59594e+04    7.32457e+05    1.13395e+06   -7.81767e+04   -9.42442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34101e+04   -7.31460e+06    1.49829e+06   -5.81632e+06    6.60144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08998e+02   -2.24549e+02   -1.75167e+01    6.01428e-06


DD  step 36469999  vol min/aver 0.709  load imb.: force  3.0%  pme mesh/force 0.581
           Step           Time
       36470000    72940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33883e+04    1.23576e+05    8.23835e+04    7.39699e+03   -2.30816e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54396e+04    7.33686e+05    1.13708e+06   -7.80992e+04   -9.42898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29669e+04   -7.31424e+06    1.50562e+06   -5.80862e+06    6.60310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10510e+02   -2.24105e+02   -6.19141e-01    6.06425e-06


DD  step 36474999  vol min/aver 0.718  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       36475000    72950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32859e+04    1.23830e+05    8.25250e+04    7.30780e+03   -2.30300e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55986e+04    7.31887e+05    1.13548e+06   -7.81398e+04   -9.42764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25946e+04   -7.31630e+06    1.50488e+06   -5.81142e+06    6.60470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10358e+02   -2.24338e+02   -2.89471e+01    6.10225e-06


DD  step 36479999  vol min/aver 0.735  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       36480000    72960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34359e+04    1.22735e+05    8.21826e+04    7.37174e+03   -2.29616e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56743e+04    7.32558e+05    1.13364e+06   -7.81907e+04   -9.43026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30603e+04   -7.32076e+06    1.50213e+06   -5.81863e+06    6.60641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09790e+02   -2.24630e+02   -2.99244e+01    6.07177e-06


DD  step 36484999  vol min/aver 0.733  load imb.: force  2.6%  pme mesh/force 0.542
           Step           Time
       36485000    72970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35798e+04    1.23794e+05    8.24712e+04    7.52117e+03   -2.31779e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56594e+04    7.31187e+05    1.13604e+06   -7.82544e+04   -9.43161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31118e+04   -7.31968e+06    1.50174e+06   -5.81794e+06    6.60823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09710e+02   -2.24995e+02   -4.70612e+00    6.01902e-06


DD  step 36489999  vol min/aver 0.733  load imb.: force  3.2%  pme mesh/force 0.584
           Step           Time
       36490000    72980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36720e+04    1.22571e+05    8.21668e+04    7.44311e+03   -2.29551e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58051e+04    7.32032e+05    1.13303e+06   -7.81774e+04   -9.42027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26965e+04   -7.31199e+06    1.50578e+06   -5.80621e+06    6.60977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10544e+02   -2.24554e+02    2.06403e+01    6.04221e-06


DD  step 36494999  vol min/aver 0.728  load imb.: force  3.0%  pme mesh/force 0.555
           Step           Time
       36495000    72990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34926e+04    1.23180e+05    8.20840e+04    7.22733e+03   -2.29700e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59271e+04    7.31506e+05    1.13532e+06   -7.81614e+04   -9.42879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27032e+04   -7.31848e+06    1.50434e+06   -5.81414e+06    6.61151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10247e+02   -2.24462e+02   -2.10476e+01    5.95847e-06


DD  step 36499999  vol min/aver 0.716  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       36500000    73000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34557e+04    1.22789e+05    8.24031e+04    7.60584e+03   -2.29708e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56742e+04    7.32407e+05    1.13354e+06   -7.80980e+04   -9.42899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26172e+04   -7.31956e+06    1.50708e+06   -5.81249e+06    6.61311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10811e+02   -2.24098e+02   -7.05159e+01    5.96658e-06


DD  step 36504999  vol min/aver 0.718  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       36505000    73010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32897e+04    1.24217e+05    8.20704e+04    7.28920e+03   -2.29383e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57143e+04    7.32379e+05    1.13571e+06   -7.82457e+04   -9.42744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26577e+04   -7.31529e+06    1.50208e+06   -5.81321e+06    6.61496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09780e+02   -2.24946e+02    2.51214e+01    5.99761e-06


DD  step 36509999  vol min/aver 0.706  load imb.: force  3.9%  pme mesh/force 0.576
           Step           Time
       36510000    73020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28889e+04    1.23409e+05    8.22878e+04    7.75667e+03   -2.31663e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58511e+04    7.32504e+05    1.13973e+06   -7.81477e+04   -9.43378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28854e+04   -7.31777e+06    1.50376e+06   -5.81402e+06    6.61663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10126e+02   -2.24383e+02    4.29389e+01    6.01018e-06


DD  step 36514999  vol min/aver 0.711  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       36515000    73030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39779e+04    1.23172e+05    8.19365e+04    7.46193e+03   -2.30822e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56774e+04    7.31718e+05    1.13512e+06   -7.82264e+04   -9.42760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28794e+04   -7.31696e+06    1.50118e+06   -5.81578e+06    6.61826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09595e+02   -2.24835e+02   -5.17340e+00    6.06427e-06


DD  step 36519999  vol min/aver 0.735  load imb.: force  2.1%  pme mesh/force 0.558
           Step           Time
       36520000    73040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37509e+04    1.23412e+05    8.22630e+04    7.51247e+03   -2.27769e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55333e+04    7.31657e+05    1.14308e+06   -7.81315e+04   -9.43636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31620e+04   -7.31690e+06    1.50452e+06   -5.81238e+06    6.61993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10283e+02   -2.24290e+02    2.50740e+01    6.02721e-06


DD  step 36524999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       36525000    73050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32067e+04    1.22678e+05    8.19586e+04    7.30231e+03   -2.29180e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57359e+04    7.32099e+05    1.14476e+06   -7.82644e+04   -9.44740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27802e+04   -7.32806e+06    1.50554e+06   -5.82252e+06    6.62162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10494e+02   -2.25053e+02    2.00119e+01    6.06705e-06


DD  step 36529999  vol min/aver 0.724  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       36530000    73060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35802e+04    1.22412e+05    8.24220e+04    7.36552e+03   -2.31147e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57961e+04    7.33325e+05    1.14006e+06   -7.81570e+04   -9.43575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28423e+04   -7.31921e+06    1.50246e+06   -5.81676e+06    6.62324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09858e+02   -2.24436e+02    7.06710e+01    6.06917e-06

Writing checkpoint, step 36534700 at Mon Jan 16 15:47:32 2023



DD  step 36534999  vol min/aver 0.710  load imb.: force  3.7%  pme mesh/force 0.583
           Step           Time
       36535000    73070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37880e+04    1.22965e+05    8.22871e+04    7.41902e+03   -2.28150e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53800e+04    7.31944e+05    1.13816e+06   -7.81435e+04   -9.43112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31610e+04   -7.31697e+06    1.50361e+06   -5.81336e+06    6.62491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10096e+02   -2.24359e+02    6.51921e+00    5.93804e-06


DD  step 36539999  vol min/aver 0.724  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       36540000    73080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29904e+04    1.22921e+05    8.26500e+04    7.50991e+03   -2.30825e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60520e+04    7.33236e+05    1.14112e+06   -7.81776e+04   -9.43377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28915e+04   -7.31565e+06    1.50198e+06   -5.81367e+06    6.62668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09760e+02   -2.24555e+02    7.58588e+01    6.00463e-06


DD  step 36544999  vol min/aver 0.713  load imb.: force  2.1%  pme mesh/force 0.549
           Step           Time
       36545000    73090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27457e+04    1.23425e+05    8.22734e+04    7.42485e+03   -2.29614e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57240e+04    7.31562e+05    1.13764e+06   -7.81539e+04   -9.42611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29702e+04   -7.31346e+06    1.50256e+06   -5.81090e+06    6.62823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09880e+02   -2.24419e+02    2.87705e+01    5.96055e-06


DD  step 36549999  vol min/aver 0.716  load imb.: force  2.2%  pme mesh/force 0.574
           Step           Time
       36550000    73100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34433e+04    1.24074e+05    8.22790e+04    7.36281e+03   -2.29279e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54150e+04    7.32175e+05    1.14052e+06   -7.81904e+04   -9.43668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27336e+04   -7.31980e+06    1.50045e+06   -5.81934e+06    6.63000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09445e+02   -2.24628e+02    2.40940e+01    6.02625e-06


DD  step 36554999  vol min/aver 0.720  load imb.: force  3.2%  pme mesh/force 0.572
           Step           Time
       36555000    73110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34275e+04    1.23585e+05    8.25272e+04    7.53548e+03   -2.29816e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58905e+04    7.32819e+05    1.13147e+06   -7.81062e+04   -9.41787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29956e+04   -7.30871e+06    1.50467e+06   -5.80403e+06    6.63165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10315e+02   -2.24145e+02   -4.27002e+00    5.98833e-06


DD  step 36559999  vol min/aver 0.725  load imb.: force  3.1%  pme mesh/force 0.553
           Step           Time
       36560000    73120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33923e+04    1.23844e+05    8.22549e+04    7.28039e+03   -2.25601e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57885e+04    7.32918e+05    1.13251e+06   -7.81951e+04   -9.42906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28439e+04   -7.31899e+06    1.50477e+06   -5.81422e+06    6.63335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10334e+02   -2.24655e+02   -4.67310e+01    5.92212e-06


DD  step 36564999  vol min/aver 0.716  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       36565000    73130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31898e+04    1.23221e+05    8.26461e+04    7.42518e+03   -2.29260e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58163e+04    7.32247e+05    1.12960e+06   -7.82054e+04   -9.42230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26389e+04   -7.31664e+06    1.50571e+06   -5.81093e+06    6.63494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10529e+02   -2.24714e+02   -1.95874e+01    6.01823e-06


DD  step 36569999  vol min/aver 0.710  load imb.: force  2.9%  pme mesh/force 0.553
           Step           Time
       36570000    73140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35728e+04    1.23890e+05    8.19701e+04    7.35472e+03   -2.30486e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53786e+04    7.33107e+05    1.13952e+06   -7.81752e+04   -9.43288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30585e+04   -7.31626e+06    1.50370e+06   -5.81256e+06    6.63667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10113e+02   -2.24541e+02    1.24949e+01    6.05961e-06


DD  step 36574999  vol min/aver 0.719  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       36575000    73150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26766e+04    1.22422e+05    8.25872e+04    7.45187e+03   -2.31655e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57488e+04    7.33995e+05    1.14380e+06   -7.82356e+04   -9.44374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33742e+04   -7.32309e+06    1.50678e+06   -5.81631e+06    6.63830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10750e+02   -2.24887e+02    6.83297e+01    6.01451e-06


DD  step 36579999  vol min/aver 0.701  load imb.: force  2.5%  pme mesh/force 0.575
           Step           Time
       36580000    73160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32289e+04    1.23538e+05    8.24036e+04    7.60533e+03   -2.30833e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56982e+04    7.33278e+05    1.13634e+06   -7.81352e+04   -9.43128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29891e+04   -7.31742e+06    1.50048e+06   -5.81694e+06    6.64008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09451e+02   -2.24312e+02    5.81506e+00    6.00980e-06


DD  step 36584999  vol min/aver 0.714  load imb.: force  2.2%  pme mesh/force 0.564
           Step           Time
       36585000    73170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29360e+04    1.23519e+05    8.24236e+04    7.56623e+03   -2.31936e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55530e+04    7.34499e+05    1.13790e+06   -7.81458e+04   -9.43029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28149e+04   -7.31442e+06    1.50620e+06   -5.80823e+06    6.64161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10629e+02   -2.24372e+02    2.93824e+01    5.99623e-06


DD  step 36589999  vol min/aver 0.715  load imb.: force  2.4%  pme mesh/force 0.549
           Step           Time
       36590000    73180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32115e+04    1.22888e+05    8.23235e+04    7.29034e+03   -2.32509e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60367e+04    7.34232e+05    1.12946e+06   -7.81973e+04   -9.41972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32808e+04   -7.31245e+06    1.50506e+06   -5.80738e+06    6.64337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10396e+02   -2.24668e+02   -2.64690e+01    6.04855e-06


DD  step 36594999  vol min/aver 0.710  load imb.: force  3.2%  pme mesh/force 0.557
           Step           Time
       36595000    73190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38767e+04    1.24130e+05    8.19716e+04    7.27937e+03   -2.31665e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56512e+04    7.31706e+05    1.13434e+06   -7.82802e+04   -9.42615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34975e+04   -7.31514e+06    1.50140e+06   -5.81374e+06    6.64519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09641e+02   -2.25144e+02    1.77134e+01    5.93579e-06


DD  step 36599999  vol min/aver 0.719  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       36600000    73200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41507e+04    1.23025e+05    8.23440e+04    7.32178e+03   -2.29130e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55704e+04    7.32505e+05    1.13892e+06   -7.81844e+04   -9.43234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32632e+04   -7.31634e+06    1.50600e+06   -5.81033e+06    6.64683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10589e+02   -2.24593e+02    7.35884e+00    6.01930e-06


DD  step 36604999  vol min/aver 0.724  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       36605000    73210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34108e+04    1.23283e+05    8.20095e+04    7.43409e+03   -2.28826e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54418e+04    7.32360e+05    1.13700e+06   -7.81916e+04   -9.43297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31310e+04   -7.31997e+06    1.50088e+06   -5.81909e+06    6.64846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09532e+02   -2.24635e+02   -3.12900e+01    5.94474e-06


DD  step 36609999  vol min/aver 0.714  load imb.: force  3.2%  pme mesh/force 0.560
           Step           Time
       36610000    73220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34222e+04    1.23167e+05    8.26770e+04    7.27889e+03   -2.31172e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57643e+04    7.32846e+05    1.13750e+06   -7.81846e+04   -9.43199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28414e+04   -7.31780e+06    1.50616e+06   -5.81163e+06    6.65008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10622e+02   -2.24595e+02   -9.23691e-01    5.97681e-06


DD  step 36614999  vol min/aver 0.707  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       36615000    73230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41044e+04    1.22773e+05    8.23944e+04    7.02589e+03   -2.30145e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54709e+04    7.32840e+05    1.13012e+06   -7.82610e+04   -9.42556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26489e+04   -7.31946e+06    1.50332e+06   -5.81613e+06    6.65178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10037e+02   -2.25034e+02   -8.88517e+01    5.97582e-06


DD  step 36619999  vol min/aver 0.726  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       36620000    73240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36160e+04    1.22598e+05    8.20210e+04    7.31568e+03   -2.30661e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56217e+04    7.33178e+05    1.13668e+06   -7.82471e+04   -9.42884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33387e+04   -7.31579e+06    1.50285e+06   -5.81294e+06    6.65344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09939e+02   -2.24954e+02    9.15767e+00    5.97605e-06


DD  step 36624999  vol min/aver 0.716  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       36625000    73250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36875e+04    1.24565e+05    8.24830e+04    7.39137e+03   -2.30639e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54128e+04    7.32595e+05    1.13494e+06   -7.81808e+04   -9.42708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28040e+04   -7.31445e+06    1.50394e+06   -5.81051e+06    6.65519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10164e+02   -2.24573e+02   -5.73193e+01    5.97603e-06


DD  step 36629999  vol min/aver 0.735  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       36630000    73260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31284e+04    1.22675e+05    8.25552e+04    7.35208e+03   -2.30050e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57406e+04    7.33361e+05    1.13401e+06   -7.82298e+04   -9.42448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34054e+04   -7.31349e+06    1.50108e+06   -5.81240e+06    6.65681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09574e+02   -2.24854e+02    2.32969e+01    6.04899e-06


DD  step 36634999  vol min/aver 0.726  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       36635000    73270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35325e+04    1.22707e+05    8.24605e+04    7.54086e+03   -2.31070e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56679e+04    7.33173e+05    1.13783e+06   -7.81083e+04   -9.43305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30046e+04   -7.31835e+06    1.50293e+06   -5.81542e+06    6.65850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09955e+02   -2.24157e+02   -1.82011e+01    6.02038e-06


DD  step 36639999  vol min/aver 0.730  load imb.: force  3.4%  pme mesh/force 0.558
           Step           Time
       36640000    73280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37859e+04    1.22755e+05    8.22103e+04    7.39399e+03   -2.29516e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57095e+04    7.33449e+05    1.14052e+06   -7.82685e+04   -9.43387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30609e+04   -7.31620e+06    1.50716e+06   -5.80904e+06    6.66017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10827e+02   -2.25076e+02    6.25579e+01    6.05977e-06


DD  step 36644999  vol min/aver 0.719  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       36645000    73290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38438e+04    1.22637e+05    8.24183e+04    7.28594e+03   -2.31537e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56467e+04    7.32879e+05    1.13522e+06   -7.82092e+04   -9.43303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27235e+04   -7.32174e+06    1.50319e+06   -5.81855e+06    6.66188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10009e+02   -2.24736e+02    2.79896e+01    5.99528e-06


DD  step 36649999  vol min/aver 0.727  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       36650000    73300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40105e+04    1.22828e+05    8.26998e+04    7.45234e+03   -2.34222e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58559e+04    7.33472e+05    1.13589e+06   -7.81650e+04   -9.42803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26768e+04   -7.31473e+06    1.50688e+06   -5.80785e+06    6.66360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10770e+02   -2.24482e+02    7.60193e-01    6.03204e-06


DD  step 36654999  vol min/aver 0.715  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       36655000    73310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31790e+04    1.23084e+05    8.23299e+04    7.56391e+03   -2.31282e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57425e+04    7.33785e+05    1.13604e+06   -7.82005e+04   -9.43233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33219e+04   -7.31862e+06    1.50554e+06   -5.81308e+06    6.66522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10494e+02   -2.24686e+02    2.03966e+01    5.99810e-06


DD  step 36659999  vol min/aver 0.730  load imb.: force  3.6%  pme mesh/force 0.600
           Step           Time
       36660000    73320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34298e+04    1.22897e+05    8.26517e+04    7.41479e+03   -2.32072e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55949e+04    7.34310e+05    1.13760e+06   -7.80717e+04   -9.43023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30042e+04   -7.31461e+06    1.49834e+06   -5.81627e+06    6.66699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09008e+02   -2.23947e+02    2.47479e+00    6.02452e-06


DD  step 36664999  vol min/aver 0.729  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       36665000    73330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36098e+04    1.23149e+05    8.23922e+04    7.51370e+03   -2.31275e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56336e+04    7.33955e+05    1.13427e+06   -7.81660e+04   -9.42928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26810e+04   -7.31737e+06    1.50478e+06   -5.81259e+06    6.66858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10337e+02   -2.24488e+02   -1.52442e+01    6.06239e-06


DD  step 36669999  vol min/aver 0.724  load imb.: force  2.4%  pme mesh/force 0.551
           Step           Time
       36670000    73340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34753e+04    1.22564e+05    8.23415e+04    7.42938e+03   -2.29520e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58575e+04    7.32608e+05    1.13512e+06   -7.82543e+04   -9.43417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32587e+04   -7.32272e+06    1.50170e+06   -5.82102e+06    6.67027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09702e+02   -2.24995e+02   -9.23004e-01    5.99868e-06

Writing checkpoint, step 36670350 at Mon Jan 16 16:02:32 2023



DD  step 36674999  vol min/aver 0.730  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       36675000    73350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30807e+04    1.22736e+05    8.24554e+04    7.32560e+03   -2.30654e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56731e+04    7.33957e+05    1.12915e+06   -7.81154e+04   -9.42117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34208e+04   -7.31456e+06    1.50045e+06   -5.81411e+06    6.67190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09444e+02   -2.24198e+02   -9.44151e+01    6.02966e-06


DD  step 36679999  vol min/aver 0.735  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       36680000    73360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33169e+04    1.22448e+05    8.23675e+04    7.33266e+03   -2.30892e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56733e+04    7.33086e+05    1.14144e+06   -7.82361e+04   -9.43739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30964e+04   -7.31996e+06    1.50101e+06   -5.81895e+06    6.67360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09560e+02   -2.24890e+02    5.96573e+01    6.00262e-06


DD  step 36684999  vol min/aver 0.729  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       36685000    73370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34590e+04    1.23468e+05    8.19429e+04    7.42804e+03   -2.32738e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56526e+04    7.33415e+05    1.13723e+06   -7.81464e+04   -9.42925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29817e+04   -7.31509e+06    1.50208e+06   -5.81301e+06    6.67543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09780e+02   -2.24375e+02    3.63292e+01    6.05211e-06


DD  step 36689999  vol min/aver 0.715  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       36690000    73380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41535e+04    1.23137e+05    8.26045e+04    7.49730e+03   -2.34570e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56255e+04    7.31229e+05    1.13791e+06   -7.81370e+04   -9.43376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29758e+04   -7.32022e+06    1.50229e+06   -5.81793e+06    6.67711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09824e+02   -2.24322e+02   -7.96162e+00    6.05009e-06


DD  step 36694999  vol min/aver 0.737  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       36695000    73390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36190e+04    1.23384e+05    8.26142e+04    7.35788e+03   -2.30572e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53612e+04    7.32862e+05    1.13391e+06   -7.82537e+04   -9.42536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29499e+04   -7.31462e+06    1.50556e+06   -5.80906e+06    6.67871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10498e+02   -2.24991e+02   -2.70623e+01    5.98650e-06


DD  step 36699999  vol min/aver 0.729  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       36700000    73400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37736e+04    1.22925e+05    8.20285e+04    7.32696e+03   -2.33999e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54778e+04    7.32939e+05    1.13051e+06   -7.82123e+04   -9.42532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27526e+04   -7.31920e+06    1.50344e+06   -5.81576e+06    6.68034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10061e+02   -2.24754e+02   -6.90102e+01    6.03644e-06


DD  step 36704999  vol min/aver 0.729  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       36705000    73410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33576e+04    1.23539e+05    8.29172e+04    7.15201e+03   -2.30060e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58191e+04    7.34306e+05    1.13673e+06   -7.81909e+04   -9.43480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28302e+04   -7.31934e+06    1.49961e+06   -5.81973e+06    6.68226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09271e+02   -2.24631e+02   -1.64592e+01    6.00702e-06


DD  step 36709999  vol min/aver 0.720  load imb.: force  1.9%  pme mesh/force 0.555
           Step           Time
       36710000    73420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32524e+04    1.22847e+05    8.18749e+04    7.37189e+03   -2.28389e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56549e+04    7.33287e+05    1.13900e+06   -7.81614e+04   -9.43316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30253e+04   -7.31786e+06    1.50378e+06   -5.81407e+06    6.68374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10131e+02   -2.24462e+02   -9.41577e+00    6.05738e-06


DD  step 36714999  vol min/aver 0.725  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       36715000    73430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31273e+04    1.23677e+05    8.23607e+04    7.40305e+03   -2.29642e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57740e+04    7.32224e+05    1.14044e+06   -7.83030e+04   -9.43190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28078e+04   -7.31536e+06    1.50363e+06   -5.81173e+06    6.68551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10100e+02   -2.25275e+02    7.50272e+01    6.08915e-06


DD  step 36719999  vol min/aver 0.717  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       36720000    73440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32490e+04    1.22946e+05    8.25450e+04    7.50866e+03   -2.27300e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57160e+04    7.33621e+05    1.13495e+06   -7.81774e+04   -9.43017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29743e+04   -7.31757e+06    1.50286e+06   -5.81471e+06    6.68729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09941e+02   -2.24554e+02    1.14987e+01    6.06004e-06


DD  step 36724999  vol min/aver 0.733  load imb.: force  3.1%  pme mesh/force 0.555
           Step           Time
       36725000    73450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33130e+04    1.23349e+05    8.23994e+04    7.26265e+03   -2.29673e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55369e+04    7.33353e+05    1.13377e+06   -7.80885e+04   -9.42599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31557e+04   -7.31491e+06    1.50419e+06   -5.81072e+06    6.68890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10215e+02   -2.24044e+02   -2.63732e+01    5.98361e-06


DD  step 36729999  vol min/aver 0.708  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       36730000    73460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35310e+04    1.22909e+05    8.26963e+04    7.58947e+03   -2.31307e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58435e+04    7.34157e+05    1.13359e+06   -7.81544e+04   -9.42706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27200e+04   -7.31532e+06    1.50256e+06   -5.81275e+06    6.69069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09880e+02   -2.24422e+02   -2.08544e+01    6.04503e-06


DD  step 36734999  vol min/aver 0.718  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       36735000    73470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34964e+04    1.23099e+05    8.21718e+04    7.12537e+03   -2.29707e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56597e+04    7.33504e+05    1.13625e+06   -7.81827e+04   -9.43696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28929e+04   -7.32392e+06    1.50397e+06   -5.81994e+06    6.69234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10170e+02   -2.24584e+02   -4.11620e+01    6.08371e-06


DD  step 36739999  vol min/aver 0.718  load imb.: force  3.3%  pme mesh/force 0.554
           Step           Time
       36740000    73480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33608e+04    1.22709e+05    8.24853e+04    7.24727e+03   -2.29607e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56487e+04    7.34058e+05    1.13484e+06   -7.80639e+04   -9.42815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30174e+04   -7.31581e+06    1.50281e+06   -5.81300e+06    6.69391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09931e+02   -2.23903e+02   -2.97913e+01    6.07399e-06


DD  step 36744999  vol min/aver 0.719  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       36745000    73490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35732e+04    1.23339e+05    8.26550e+04    7.37077e+03   -2.29371e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56385e+04    7.33247e+05    1.13279e+06   -7.80902e+04   -9.42744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29685e+04   -7.31689e+06    1.50311e+06   -5.81378e+06    6.69568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09993e+02   -2.24053e+02    1.04829e+00    5.99331e-06


DD  step 36749999  vol min/aver 0.723  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       36750000    73500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35584e+04    1.23829e+05    8.22303e+04    7.61600e+03   -2.34716e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56394e+04    7.34632e+05    1.13857e+06   -7.81797e+04   -9.43330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30181e+04   -7.31586e+06    1.50355e+06   -5.81231e+06    6.69743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10084e+02   -2.24567e+02    7.08336e+00    5.96005e-06


DD  step 36754999  vol min/aver 0.737  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       36755000    73510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32615e+04    1.23209e+05    8.25761e+04    7.53594e+03   -2.31156e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56647e+04    7.33050e+05    1.13482e+06   -7.81885e+04   -9.43123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31562e+04   -7.31926e+06    1.49942e+06   -5.81984e+06    6.69909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09231e+02   -2.24617e+02   -9.43492e+00    6.03227e-06


DD  step 36759999  vol min/aver 0.724  load imb.: force  4.1%  pme mesh/force 0.575
           Step           Time
       36760000    73520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39578e+04    1.23674e+05    8.23240e+04    7.55004e+03   -2.33041e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57071e+04    7.33137e+05    1.13520e+06   -7.81880e+04   -9.42363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30937e+04   -7.31048e+06    1.50481e+06   -5.80568e+06    6.70079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10343e+02   -2.24615e+02    2.41712e+01    6.06261e-06


DD  step 36764999  vol min/aver 0.726  load imb.: force  3.1%  pme mesh/force 0.550
           Step           Time
       36765000    73530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29494e+04    1.23195e+05    8.22762e+04    7.34945e+03   -2.34162e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56986e+04    7.34804e+05    1.14004e+06   -7.81582e+04   -9.43682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32119e+04   -7.31887e+06    1.50190e+06   -5.81697e+06    6.70245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09743e+02   -2.24444e+02    4.95807e+01    6.00501e-06


DD  step 36769999  vol min/aver 0.730  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       36770000    73540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38553e+04    1.23916e+05    8.22580e+04    7.49926e+03   -2.34450e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55172e+04    7.33058e+05    1.13973e+06   -7.82293e+04   -9.43694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28799e+04   -7.31990e+06    1.50206e+06   -5.81784e+06    6.70409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09777e+02   -2.24851e+02    3.51589e+01    6.02725e-06


DD  step 36774999  vol min/aver 0.717  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       36775000    73550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31270e+04    1.24418e+05    8.22092e+04    7.51617e+03   -2.35731e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55421e+04    7.33686e+05    1.13344e+06   -7.82141e+04   -9.42646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32451e+04   -7.31506e+06    1.50354e+06   -5.81153e+06    6.70573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10081e+02   -2.24764e+02   -1.64583e+01    6.05964e-06


DD  step 36779999  vol min/aver 0.726  load imb.: force  2.1%  pme mesh/force 0.551
           Step           Time
       36780000    73560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37483e+04    1.23713e+05    8.23310e+04    7.38320e+03   -2.29667e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56142e+04    7.32788e+05    1.13360e+06   -7.81510e+04   -9.42334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26415e+04   -7.31263e+06    1.51003e+06   -5.80260e+06    6.70736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11420e+02   -2.24402e+02   -2.47560e+01    6.06594e-06


DD  step 36784999  vol min/aver 0.724  load imb.: force  3.2%  pme mesh/force 0.552
           Step           Time
       36785000    73570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33181e+04    1.23202e+05    8.27188e+04    7.38375e+03   -2.31043e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58354e+04    7.34571e+05    1.13072e+06   -7.82083e+04   -9.42543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28870e+04   -7.31610e+06    1.50283e+06   -5.81327e+06    6.70911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09936e+02   -2.24731e+02   -4.15653e+01    6.02306e-06


DD  step 36789999  vol min/aver 0.735  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       36790000    73580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33757e+04    1.22777e+05    8.21223e+04    7.58651e+03   -2.29135e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58646e+04    7.33272e+05    1.13651e+06   -7.81026e+04   -9.43403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32177e+04   -7.32032e+06    1.50337e+06   -5.81695e+06    6.71085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10047e+02   -2.24125e+02   -1.11425e+01    6.05020e-06


DD  step 36794999  vol min/aver 0.736  load imb.: force  2.1%  pme mesh/force 0.552
           Step           Time
       36795000    73590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35567e+04    1.22694e+05    8.20202e+04    7.29391e+03   -2.29056e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57433e+04    7.34904e+05    1.13592e+06   -7.81638e+04   -9.42976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31150e+04   -7.31558e+06    1.50304e+06   -5.81254e+06    6.71250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09978e+02   -2.24475e+02    1.32810e+01    5.98806e-06


DD  step 36799999  vol min/aver 0.714  load imb.: force  3.5%  pme mesh/force 0.560
           Step           Time
       36800000    73600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.23948e+04    1.23712e+05    8.23472e+04    7.12952e+03   -2.34011e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53788e+04    7.34260e+05    1.13494e+06   -7.81506e+04   -9.42816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33359e+04   -7.31622e+06    1.50421e+06   -5.81200e+06    6.71411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10220e+02   -2.24400e+02   -6.23816e+01    6.00794e-06


DD  step 36804999  vol min/aver 0.735  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       36805000    73610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38005e+04    1.23446e+05    8.21136e+04    7.32549e+03   -2.34891e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57422e+04    7.34534e+05    1.14000e+06   -7.81628e+04   -9.43687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28180e+04   -7.31874e+06    1.50332e+06   -5.81543e+06    6.71592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10035e+02   -2.24470e+02    4.13508e+01    6.02841e-06

Writing checkpoint, step 36806050 at Mon Jan 16 16:17:32 2023



DD  step 36809999  vol min/aver 0.725  load imb.: force  2.2%  pme mesh/force 0.550
           Step           Time
       36810000    73620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36345e+04    1.22876e+05    8.16260e+04    7.21070e+03   -2.28986e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52378e+04    7.33343e+05    1.13782e+06   -7.82020e+04   -9.43227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27887e+04   -7.31883e+06    1.50242e+06   -5.81641e+06    6.71751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09851e+02   -2.24695e+02   -9.83525e+00    6.01114e-06


DD  step 36814999  vol min/aver 0.731  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       36815000    73630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34807e+04    1.23015e+05    8.26312e+04    7.47654e+03   -2.34157e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54417e+04    7.33972e+05    1.13896e+06   -7.82674e+04   -9.43458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29485e+04   -7.31834e+06    1.50468e+06   -5.81365e+06    6.71927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10317e+02   -2.25070e+02    2.28460e+01    6.00062e-06


DD  step 36819999  vol min/aver 0.722  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       36820000    73640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39147e+04    1.22803e+05    8.23298e+04    7.38282e+03   -2.30511e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55676e+04    7.34707e+05    1.13776e+06   -7.81270e+04   -9.43699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26398e+04   -7.32106e+06    1.49887e+06   -5.82219e+06    6.72107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09118e+02   -2.24265e+02   -3.68086e+01    6.02297e-06


DD  step 36824999  vol min/aver 0.742  load imb.: force  2.6%  pme mesh/force 0.548
           Step           Time
       36825000    73650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31997e+04    1.22871e+05    8.20586e+04    7.51296e+03   -2.35668e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57754e+04    7.33071e+05    1.14159e+06   -7.80874e+04   -9.43637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30633e+04   -7.31888e+06    1.50153e+06   -5.81735e+06    6.72260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09666e+02   -2.24037e+02    2.58307e+01    6.02562e-06


DD  step 36829999  vol min/aver 0.726  load imb.: force  2.8%  pme mesh/force 0.547
           Step           Time
       36830000    73660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37579e+04    1.23881e+05    8.24792e+04    7.26526e+03   -2.28865e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57419e+04    7.34975e+05    1.12777e+06   -7.81046e+04   -9.41599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34289e+04   -7.30767e+06    1.50347e+06   -5.80420e+06    6.72433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10067e+02   -2.24136e+02   -7.74915e+01    6.02019e-06


DD  step 36834999  vol min/aver 0.725  load imb.: force  2.6%  pme mesh/force 0.575
           Step           Time
       36835000    73670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34399e+04    1.23021e+05    8.25346e+04    7.46927e+03   -2.28988e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58119e+04    7.34309e+05    1.13194e+06   -7.81449e+04   -9.42702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32122e+04   -7.31633e+06    1.50272e+06   -5.81360e+06    6.72594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09913e+02   -2.24367e+02   -4.09996e+01    6.06590e-06


DD  step 36839999  vol min/aver 0.734  load imb.: force  2.4%  pme mesh/force 0.547
           Step           Time
       36840000    73680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30745e+04    1.22594e+05    8.22364e+04    7.25871e+03   -2.33346e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58138e+04    7.35507e+05    1.13619e+06   -7.82035e+04   -9.43205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32529e+04   -7.31765e+06    1.49804e+06   -5.81961e+06    6.72757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08947e+02   -2.24703e+02    8.22128e+00    6.04259e-06


DD  step 36844999  vol min/aver 0.721  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       36845000    73690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36465e+04    1.23291e+05    8.26964e+04    7.52890e+03   -2.30312e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53502e+04    7.34045e+05    1.13791e+06   -7.81973e+04   -9.43263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32557e+04   -7.31614e+06    1.50664e+06   -5.80950e+06    6.72921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10720e+02   -2.24667e+02   -5.22424e+00    6.05784e-06


DD  step 36849999  vol min/aver 0.726  load imb.: force  2.9%  pme mesh/force 0.556
           Step           Time
       36850000    73700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35406e+04    1.23189e+05    8.22139e+04    7.43717e+03   -2.31168e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55209e+04    7.35005e+05    1.13659e+06   -7.81463e+04   -9.43142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30473e+04   -7.31615e+06    1.50177e+06   -5.81437e+06    6.73092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09717e+02   -2.24375e+02   -3.98834e-01    5.96789e-06


DD  step 36854999  vol min/aver 0.728  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       36855000    73710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36871e+04    1.22441e+05    8.21850e+04    7.33776e+03   -2.30575e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57130e+04    7.34203e+05    1.13708e+06   -7.81910e+04   -9.43541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29252e+04   -7.32109e+06    1.50215e+06   -5.81894e+06    6.73262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09795e+02   -2.24631e+02    2.83386e+00    6.00308e-06


DD  step 36859999  vol min/aver 0.741  load imb.: force  4.7%  pme mesh/force 0.602
           Step           Time
       36860000    73720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30341e+04    1.23291e+05    8.27872e+04    7.58432e+03   -2.29467e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55728e+04    7.33925e+05    1.13665e+06   -7.82860e+04   -9.43385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28529e+04   -7.31939e+06    1.50268e+06   -5.81671e+06    6.73421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09904e+02   -2.25177e+02   -8.81061e+00    5.98977e-06


DD  step 36864999  vol min/aver 0.721  load imb.: force  2.4%  pme mesh/force 0.550
           Step           Time
       36865000    73730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29827e+04    1.23895e+05    8.21423e+04    7.21574e+03   -2.30578e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57302e+04    7.33868e+05    1.13362e+06   -7.82302e+04   -9.43170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26682e+04   -7.32086e+06    1.50218e+06   -5.81868e+06    6.73593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09801e+02   -2.24856e+02   -3.53620e+01    6.03439e-06


DD  step 36869999  vol min/aver 0.743  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       36870000    73740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31601e+04    1.23261e+05    8.23015e+04    7.28576e+03   -2.33702e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55813e+04    7.35263e+05    1.12998e+06   -7.82366e+04   -9.42772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30628e+04   -7.31944e+06    1.50268e+06   -5.81676e+06    6.73763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09904e+02   -2.24894e+02   -3.70651e+01    6.00563e-06


DD  step 36874999  vol min/aver 0.720  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       36875000    73750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36048e+04    1.23427e+05    8.18753e+04    7.42012e+03   -2.29892e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57249e+04    7.33968e+05    1.13485e+06   -7.82113e+04   -9.42963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30243e+04   -7.31694e+06    1.50444e+06   -5.81250e+06    6.73931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10267e+02   -2.24748e+02    1.07741e+00    6.00579e-06


DD  step 36879999  vol min/aver 0.721  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       36880000    73760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36194e+04    1.22931e+05    8.21156e+04    7.42628e+03   -2.30733e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55553e+04    7.34450e+05    1.13541e+06   -7.82052e+04   -9.42854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28576e+04   -7.31546e+06    1.50350e+06   -5.81195e+06    6.74098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10074e+02   -2.24713e+02   -2.73444e+01    6.02503e-06


DD  step 36884999  vol min/aver 0.731  load imb.: force  3.6%  pme mesh/force 0.556
           Step           Time
       36885000    73770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36062e+04    1.23058e+05    8.17263e+04    7.37186e+03   -2.26440e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54434e+04    7.35207e+05    1.13844e+06   -7.82272e+04   -9.43568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31973e+04   -7.31850e+06    1.50500e+06   -5.81350e+06    6.74270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10382e+02   -2.24839e+02   -2.50172e+01    6.03294e-06


DD  step 36889999  vol min/aver 0.712  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       36890000    73780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34944e+04    1.23888e+05    8.18177e+04    7.25408e+03   -2.30164e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57335e+04    7.33844e+05    1.13364e+06   -7.81938e+04   -9.42718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30961e+04   -7.31563e+06    1.50100e+06   -5.81463e+06    6.74444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09558e+02   -2.24648e+02   -3.19837e+01    6.02570e-06


DD  step 36894999  vol min/aver 0.731  load imb.: force  2.6%  pme mesh/force 0.550
           Step           Time
       36895000    73790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31331e+04    1.22360e+05    8.24198e+04    7.38645e+03   -2.29628e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57607e+04    7.36148e+05    1.13336e+06   -7.81436e+04   -9.42772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32344e+04   -7.31502e+06    1.50306e+06   -5.81196e+06    6.74606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09982e+02   -2.24360e+02    2.61187e+01    5.98587e-06


DD  step 36899999  vol min/aver 0.726  load imb.: force  4.1%  pme mesh/force 0.562
           Step           Time
       36900000    73800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33834e+04    1.24048e+05    8.26538e+04    7.53222e+03   -2.29242e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57298e+04    7.34205e+05    1.14095e+06   -7.82440e+04   -9.43802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29073e+04   -7.31777e+06    1.50340e+06   -5.81438e+06    6.74784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10052e+02   -2.24936e+02    4.13141e+01    5.94223e-06


DD  step 36904999  vol min/aver 0.727  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       36905000    73810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39720e+04    1.22691e+05    8.21031e+04    7.41903e+03   -2.28242e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55707e+04    7.33410e+05    1.13921e+06   -7.82680e+04   -9.43355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27174e+04   -7.31755e+06    1.49995e+06   -5.81760e+06    6.74952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09340e+02   -2.25074e+02    3.91287e+00    6.03465e-06


DD  step 36909999  vol min/aver 0.724  load imb.: force  2.1%  pme mesh/force 0.550
           Step           Time
       36910000    73820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29614e+04    1.22419e+05    8.20136e+04    7.51975e+03   -2.26067e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52875e+04    7.34093e+05    1.13433e+06   -7.81604e+04   -9.43478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30890e+04   -7.32384e+06    1.50104e+06   -5.82280e+06    6.75108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09566e+02   -2.24456e+02   -4.13225e+01    5.95983e-06


DD  step 36914999  vol min/aver 0.726  load imb.: force  3.8%  pme mesh/force 0.565
           Step           Time
       36915000    73830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35430e+04    1.22773e+05    8.19604e+04    7.30538e+03   -2.28791e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56339e+04    7.33373e+05    1.13649e+06   -7.81795e+04   -9.43419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26002e+04   -7.32157e+06    1.50030e+06   -5.82126e+06    6.75277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09414e+02   -2.24566e+02   -6.02074e+01    6.00489e-06


DD  step 36919999  vol min/aver 0.721  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       36920000    73840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37256e+04    1.23356e+05    8.24686e+04    7.29106e+03   -2.28619e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57439e+04    7.33990e+05    1.14045e+06   -7.81843e+04   -9.43087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28243e+04   -7.31207e+06    1.50322e+06   -5.80885e+06    6.75458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10015e+02   -2.24593e+02    5.73913e+01    6.01004e-06


DD  step 36924999  vol min/aver 0.730  load imb.: force  4.6%  pme mesh/force 0.575
           Step           Time
       36925000    73850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38291e+04    1.21547e+05    8.20983e+04    7.41910e+03   -2.28935e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55233e+04    7.33950e+05    1.13724e+06   -7.82128e+04   -9.43232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30227e+04   -7.31880e+06    1.50180e+06   -5.81701e+06    6.75621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09721e+02   -2.24757e+02   -4.62234e+01    5.96045e-06


DD  step 36929999  vol min/aver 0.715  load imb.: force  4.1%  pme mesh/force 0.595
           Step           Time
       36930000    73860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30876e+04    1.23072e+05    8.21046e+04    7.57280e+03   -2.27803e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56849e+04    7.33435e+05    1.13235e+06   -7.82368e+04   -9.42743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29972e+04   -7.31814e+06    1.50588e+06   -5.81226e+06    6.75788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10564e+02   -2.24895e+02   -3.41453e+01    6.05538e-06


DD  step 36934999  vol min/aver 0.735  load imb.: force  2.9%  pme mesh/force 0.553
           Step           Time
       36935000    73870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32936e+04    1.22854e+05    8.23388e+04    7.48740e+03   -2.28429e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57535e+04    7.34360e+05    1.13313e+06   -7.81947e+04   -9.43301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27903e+04   -7.32203e+06    1.50281e+06   -5.81923e+06    6.75965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09930e+02   -2.24653e+02   -6.80673e+01    5.93309e-06


DD  step 36939999  vol min/aver 0.709  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       36940000    73880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28920e+04    1.22334e+05    8.21381e+04    7.39196e+03   -2.26193e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59756e+04    7.34566e+05    1.13495e+06   -7.81346e+04   -9.43033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32664e+04   -7.31757e+06    1.50190e+06   -5.81567e+06    6.76137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09743e+02   -2.24308e+02   -1.03665e+01    5.99562e-06

Writing checkpoint, step 36941900 at Mon Jan 16 16:32:32 2023



DD  step 36944999  vol min/aver 0.724  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       36945000    73890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33893e+04    1.23023e+05    8.25537e+04    7.69888e+03   -2.30041e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56406e+04    7.34100e+05    1.13026e+06   -7.80719e+04   -9.42050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31642e+04   -7.31175e+06    1.50516e+06   -5.80659e+06    6.76305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10415e+02   -2.23949e+02   -7.29837e+01    5.97736e-06


DD  step 36949999  vol min/aver 0.721  load imb.: force  3.1%  pme mesh/force 0.560
           Step           Time
       36950000    73900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39222e+04    1.23853e+05    8.26060e+04    7.36565e+03   -2.30573e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57930e+04    7.34913e+05    1.13668e+06   -7.81595e+04   -9.43220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33649e+04   -7.31491e+06    1.50529e+06   -5.80962e+06    6.76474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10442e+02   -2.24451e+02    1.70266e+01    6.02164e-06


DD  step 36954999  vol min/aver 0.722  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       36955000    73910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40180e+04    1.23177e+05    8.22666e+04    7.45144e+03   -2.28504e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55874e+04    7.34188e+05    1.13824e+06   -7.82004e+04   -9.43279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32236e+04   -7.31569e+06    1.49977e+06   -5.81593e+06    6.76642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09303e+02   -2.24685e+02    6.38951e+00    5.93799e-06


DD  step 36959999  vol min/aver 0.731  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       36960000    73920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32779e+04    1.23288e+05    8.22466e+04    7.60901e+03   -2.33075e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57045e+04    7.34811e+05    1.12913e+06   -7.81537e+04   -9.41898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28306e+04   -7.31154e+06    1.50844e+06   -5.80310e+06    6.76804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11091e+02   -2.24417e+02   -3.02288e+01    6.00829e-06


DD  step 36964999  vol min/aver 0.731  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       36965000    73930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35736e+04    1.23666e+05    8.19666e+04    7.50265e+03   -2.27273e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59008e+04    7.33815e+05    1.13676e+06   -7.81616e+04   -9.42900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35245e+04   -7.31318e+06    1.50811e+06   -5.80508e+06    6.76974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11023e+02   -2.24463e+02    1.85328e+01    6.02882e-06


DD  step 36969999  vol min/aver 0.714  load imb.: force  3.7%  pme mesh/force 0.575
           Step           Time
       36970000    73940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30953e+04    1.24256e+05    8.24100e+04    7.41582e+03   -2.32144e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56559e+04    7.34508e+05    1.13325e+06   -7.82288e+04   -9.42831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30767e+04   -7.31609e+06    1.50417e+06   -5.81192e+06    6.77141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10211e+02   -2.24849e+02   -1.44773e+01    6.01672e-06


DD  step 36974999  vol min/aver 0.706  load imb.: force  2.8%  pme mesh/force 0.551
           Step           Time
       36975000    73950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36565e+04    1.23826e+05    8.20039e+04    7.61354e+03   -2.29746e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56332e+04    7.33102e+05    1.13549e+06   -7.81895e+04   -9.42698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30392e+04   -7.31379e+06    1.50272e+06   -5.81107e+06    6.77315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09912e+02   -2.24623e+02   -5.41945e+00    5.91264e-06


DD  step 36979999  vol min/aver 0.734  load imb.: force  2.6%  pme mesh/force 0.550
           Step           Time
       36980000    73960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35212e+04    1.23235e+05    8.18920e+04    7.39981e+03   -2.30455e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56449e+04    7.33642e+05    1.14006e+06   -7.82919e+04   -9.43673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28700e+04   -7.31980e+06    1.50531e+06   -5.81449e+06    6.77477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10446e+02   -2.25211e+02    1.54722e+01    5.94872e-06


DD  step 36984999  vol min/aver 0.722  load imb.: force  2.8%  pme mesh/force 0.550
           Step           Time
       36985000    73970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39145e+04    1.23182e+05    8.26387e+04    7.21096e+03   -2.31592e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53562e+04    7.34023e+05    1.13246e+06   -7.81186e+04   -9.42715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33506e+04   -7.31630e+06    1.50721e+06   -5.80908e+06    6.77638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10839e+02   -2.24216e+02   -6.25023e+01    5.94666e-06


DD  step 36989999  vol min/aver 0.704  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       36990000    73980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27168e+04    1.23747e+05    8.24923e+04    7.33471e+03   -2.32118e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56525e+04    7.33513e+05    1.13349e+06   -7.81184e+04   -9.42683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31411e+04   -7.31606e+06    1.50326e+06   -5.81281e+06    6.77813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10023e+02   -2.24215e+02   -5.14299e+01    5.98419e-06


DD  step 36994999  vol min/aver 0.719  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       36995000    73990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33654e+04    1.23882e+05    8.26576e+04    7.33807e+03   -2.32391e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56876e+04    7.33692e+05    1.13371e+06   -7.81816e+04   -9.42622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32806e+04   -7.31402e+06    1.50094e+06   -5.81308e+06    6.77986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09545e+02   -2.24578e+02   -3.55577e+00    5.99512e-06


DD  step 36999999  vol min/aver 0.725  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       37000000    74000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38986e+04    1.23535e+05    8.24076e+04    7.33676e+03   -2.30045e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54486e+04    7.35158e+05    1.13915e+06   -7.81727e+04   -9.43316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30235e+04   -7.31437e+06    1.50706e+06   -5.80731e+06    6.78152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10807e+02   -2.24527e+02   -1.23574e+01    6.01886e-06


DD  step 37004999  vol min/aver 0.714  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       37005000    74010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31250e+04    1.23505e+05    8.21199e+04    7.13669e+03   -2.34350e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57119e+04    7.33983e+05    1.13679e+06   -7.82498e+04   -9.43343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33575e+04   -7.31939e+06    1.50148e+06   -5.81790e+06    6.78314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09657e+02   -2.24969e+02    1.25069e+01    5.93909e-06


DD  step 37009999  vol min/aver 0.720  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       37010000    74020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34975e+04    1.23081e+05    8.21086e+04    7.70820e+03   -2.32848e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56494e+04    7.34025e+05    1.13855e+06   -7.82276e+04   -9.43426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28947e+04   -7.31826e+06    1.50412e+06   -5.81414e+06    6.78477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10201e+02   -2.24842e+02    2.88559e+01    5.95121e-06


DD  step 37014999  vol min/aver 0.712  load imb.: force  2.5%  pme mesh/force 0.550
           Step           Time
       37015000    74030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33820e+04    1.23796e+05    8.22495e+04    7.45436e+03   -2.28450e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56738e+04    7.34091e+05    1.13927e+06   -7.81587e+04   -9.43808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29425e+04   -7.32023e+06    1.50490e+06   -5.81533e+06    6.78668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10362e+02   -2.24446e+02    6.17001e+00    5.99270e-06


DD  step 37019999  vol min/aver 0.736  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       37020000    74040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30934e+04    1.23611e+05    8.24240e+04    7.15585e+03   -2.28431e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56069e+04    7.35674e+05    1.13490e+06   -7.81337e+04   -9.43109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29845e+04   -7.31662e+06    1.50241e+06   -5.81421e+06    6.78822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09849e+02   -2.24303e+02   -4.18219e+00    6.04107e-06


DD  step 37024999  vol min/aver 0.728  load imb.: force  3.1%  pme mesh/force 0.548
           Step           Time
       37025000    74050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33174e+04    1.23727e+05    8.21049e+04    7.41555e+03   -2.28482e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55562e+04    7.34271e+05    1.13693e+06   -7.82410e+04   -9.43626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27223e+04   -7.32130e+06    1.50471e+06   -5.81659e+06    6.78992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10322e+02   -2.24919e+02    1.16201e+01    5.97046e-06


DD  step 37029999  vol min/aver 0.724  load imb.: force  2.6%  pme mesh/force 0.548
           Step           Time
       37030000    74060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31144e+04    1.24123e+05    8.23844e+04    7.44462e+03   -2.31793e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54997e+04    7.33740e+05    1.13529e+06   -7.81174e+04   -9.42807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31146e+04   -7.31465e+06    1.50484e+06   -5.80982e+06    6.79152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10349e+02   -2.24209e+02   -1.34935e+01    5.96536e-06


DD  step 37034999  vol min/aver 0.724  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       37035000    74070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41482e+04    1.23265e+05    8.24263e+04    7.46144e+03   -2.29313e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55871e+04    7.34973e+05    1.13530e+06   -7.81980e+04   -9.42898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30409e+04   -7.31391e+06    1.50607e+06   -5.80784e+06    6.79327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10603e+02   -2.24672e+02   -2.25943e+01    5.96637e-06


DD  step 37039999  vol min/aver 0.724  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       37040000    74080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39683e+04    1.23796e+05    8.21872e+04    7.49817e+03   -2.30651e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52708e+04    7.33070e+05    1.13682e+06   -7.82228e+04   -9.43002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27598e+04   -7.31594e+06    1.50786e+06   -5.80808e+06    6.79488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10972e+02   -2.24814e+02   -3.54125e+01    5.98491e-06


DD  step 37044999  vol min/aver 0.733  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       37045000    74090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34303e+04    1.23190e+05    8.21235e+04    7.46514e+03   -2.29434e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56625e+04    7.34703e+05    1.13773e+06   -7.82329e+04   -9.43120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30228e+04   -7.31506e+06    1.50127e+06   -5.81378e+06    6.79667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09614e+02   -2.24872e+02    6.09728e+01    6.01432e-06


DD  step 37049999  vol min/aver 0.715  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       37050000    74100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33449e+04    1.23903e+05    8.18503e+04    7.38254e+03   -2.26968e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53114e+04    7.33683e+05    1.13341e+06   -7.81730e+04   -9.42840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28574e+04   -7.31753e+06    1.50237e+06   -5.81516e+06    6.79836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09840e+02   -2.24528e+02   -7.59892e+01    5.99200e-06


DD  step 37054999  vol min/aver 0.725  load imb.: force  2.5%  pme mesh/force 0.549
           Step           Time
       37055000    74110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31843e+04    1.23931e+05    8.21050e+04    7.56135e+03   -2.27708e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57414e+04    7.34666e+05    1.13675e+06   -7.81750e+04   -9.42975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29531e+04   -7.31380e+06    1.50200e+06   -5.81180e+06    6.80007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09764e+02   -2.24540e+02    2.80696e+01    5.99955e-06


DD  step 37059999  vol min/aver 0.719  load imb.: force  2.8%  pme mesh/force 0.552
           Step           Time
       37060000    74120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38708e+04    1.24379e+05    8.21226e+04    7.38450e+03   -2.31198e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53114e+04    7.34423e+05    1.13506e+06   -7.80935e+04   -9.42647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31155e+04   -7.31201e+06    1.50578e+06   -5.80623e+06    6.80173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10543e+02   -2.24072e+02   -2.46386e+01    6.02278e-06


DD  step 37064999  vol min/aver 0.738  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       37065000    74130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39626e+04    1.23601e+05    8.25681e+04    7.55453e+03   -2.29791e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54898e+04    7.32994e+05    1.13694e+06   -7.82010e+04   -9.43350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30144e+04   -7.31856e+06    1.50261e+06   -5.81595e+06    6.80336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09889e+02   -2.24689e+02   -1.26948e+01    5.91597e-06


DD  step 37069999  vol min/aver 0.708  load imb.: force  3.6%  pme mesh/force 0.567
           Step           Time
       37070000    74140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32421e+04    1.23279e+05    8.21694e+04    7.46081e+03   -2.31755e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56241e+04    7.34100e+05    1.14100e+06   -7.82577e+04   -9.43818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31410e+04   -7.31960e+06    1.50376e+06   -5.81584e+06    6.80512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10126e+02   -2.25014e+02    7.46232e+01    5.96217e-06


DD  step 37074999  vol min/aver 0.710  load imb.: force  3.9%  pme mesh/force 0.593
           Step           Time
       37075000    74150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34305e+04    1.23643e+05    8.22105e+04    7.40014e+03   -2.28544e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53689e+04    7.33395e+05    1.14221e+06   -7.81620e+04   -9.43574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33417e+04   -7.31576e+06    1.50104e+06   -5.81472e+06    6.80690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09565e+02   -2.24465e+02    5.59080e+01    6.03136e-06

Writing checkpoint, step 37077800 at Mon Jan 16 16:47:32 2023



DD  step 37079999  vol min/aver 0.713  load imb.: force  2.5%  pme mesh/force 0.549
           Step           Time
       37080000    74160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39980e+04    1.23570e+05    8.27292e+04    7.44217e+03   -2.27971e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52402e+04    7.33350e+05    1.13328e+06   -7.82404e+04   -9.42569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28524e+04   -7.31427e+06    1.50309e+06   -5.81118e+06    6.80847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09988e+02   -2.24915e+02   -4.69249e+01    6.00632e-06


DD  step 37084999  vol min/aver 0.725  load imb.: force  3.2%  pme mesh/force 0.566
           Step           Time
       37085000    74170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31451e+04    1.22753e+05    8.24129e+04    7.54283e+03   -2.28479e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60417e+04    7.35184e+05    1.13291e+06   -7.81436e+04   -9.42974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28487e+04   -7.31789e+06    1.50670e+06   -5.81120e+06    6.81015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10732e+02   -2.24360e+02   -3.80067e+01    5.95673e-06


DD  step 37089999  vol min/aver 0.731  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       37090000    74180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38665e+04    1.23920e+05    8.23924e+04    7.59845e+03   -2.28456e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55352e+04    7.33632e+05    1.13602e+06   -7.81393e+04   -9.42658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32624e+04   -7.31133e+06    1.50586e+06   -5.80547e+06    6.81201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10559e+02   -2.24335e+02   -2.59915e+00    5.97684e-06


DD  step 37094999  vol min/aver 0.728  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       37095000    74190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32508e+04    1.24015e+05    8.19614e+04    7.28987e+03   -2.31357e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57308e+04    7.33001e+05    1.13709e+06   -7.81414e+04   -9.43115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31510e+04   -7.31693e+06    1.50294e+06   -5.81399e+06    6.81363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09958e+02   -2.24347e+02   -5.75775e-01    6.00476e-06


DD  step 37099999  vol min/aver 0.723  load imb.: force  3.0%  pme mesh/force 0.571
           Step           Time
       37100000    74200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41646e+04    1.22676e+05    8.26333e+04    7.28877e+03   -2.31603e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56380e+04    7.33325e+05    1.13387e+06   -7.82235e+04   -9.42462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28661e+04   -7.31354e+06    1.49961e+06   -5.81393e+06    6.81531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09271e+02   -2.24818e+02   -2.41478e+01    6.04338e-06


DD  step 37104999  vol min/aver 0.726  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       37105000    74210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34165e+04    1.24575e+05    8.20504e+04    7.55394e+03   -2.32687e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52578e+04    7.33817e+05    1.13251e+06   -7.81254e+04   -9.42250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30911e+04   -7.31162e+06    1.50620e+06   -5.80541e+06    6.81701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10630e+02   -2.24255e+02   -2.32769e+01    6.06635e-06


DD  step 37109999  vol min/aver 0.701  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       37110000    74220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38840e+04    1.24423e+05    8.17416e+04    7.30800e+03   -2.31734e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52732e+04    7.33067e+05    1.13891e+06   -7.81493e+04   -9.43359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29685e+04   -7.31734e+06    1.50489e+06   -5.81245e+06    6.81865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10360e+02   -2.24392e+02   -2.82577e+01    6.01288e-06


DD  step 37114999  vol min/aver 0.709  load imb.: force  2.8%  pme mesh/force 0.548
           Step           Time
       37115000    74230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33742e+04    1.22965e+05    8.25461e+04    7.44307e+03   -2.29585e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57580e+04    7.34318e+05    1.14045e+06   -7.82175e+04   -9.44043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33460e+04   -7.32140e+06    1.50541e+06   -5.81599e+06    6.82040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10468e+02   -2.24784e+02    1.79071e+01    6.03627e-06


DD  step 37119999  vol min/aver 0.710  load imb.: force  3.3%  pme mesh/force 0.570
           Step           Time
       37120000    74240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40168e+04    1.23489e+05    8.21753e+04    7.55517e+03   -2.30867e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57526e+04    7.33679e+05    1.13953e+06   -7.81848e+04   -9.43298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35828e+04   -7.31447e+06    1.50206e+06   -5.81240e+06    6.82217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09777e+02   -2.24596e+02    3.89816e+01    6.01257e-06


DD  step 37124999  vol min/aver 0.712  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       37125000    74250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36659e+04    1.23152e+05    8.20557e+04    7.52473e+03   -2.32438e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54921e+04    7.34922e+05    1.13598e+06   -7.82406e+04   -9.43010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31426e+04   -7.31565e+06    1.50569e+06   -5.80996e+06    6.82370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10525e+02   -2.24916e+02   -1.81548e+01    5.95552e-06


DD  step 37129999  vol min/aver 0.708  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       37130000    74260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36686e+04    1.22671e+05    8.22600e+04    7.40803e+03   -2.29662e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55783e+04    7.34321e+05    1.12904e+06   -7.81249e+04   -9.41683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29031e+04   -7.31007e+06    1.50387e+06   -5.80620e+06    6.82520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10149e+02   -2.24252e+02   -2.65224e+01    6.01485e-06


DD  step 37134999  vol min/aver 0.703  load imb.: force  2.9%  pme mesh/force 0.548
           Step           Time
       37135000    74270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34783e+04    1.24033e+05    8.27401e+04    7.60876e+03   -2.34771e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57717e+04    7.34727e+05    1.13448e+06   -7.82142e+04   -9.42811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34718e+04   -7.31349e+06    1.50514e+06   -5.80834e+06    6.82713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10412e+02   -2.24765e+02   -2.36168e+00    5.92697e-06


DD  step 37139999  vol min/aver 0.707  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       37140000    74280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29064e+04    1.24694e+05    8.26566e+04    7.35711e+03   -2.30512e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56234e+04    7.34120e+05    1.14010e+06   -7.81537e+04   -9.43074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26732e+04   -7.31182e+06    1.50322e+06   -5.80859e+06    6.82881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10016e+02   -2.24418e+02    6.12609e+01    6.00847e-06


DD  step 37144999  vol min/aver 0.718  load imb.: force  3.4%  pme mesh/force 0.560
           Step           Time
       37145000    74290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34925e+04    1.22532e+05    8.24062e+04    7.53032e+03   -2.29994e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53416e+04    7.33682e+05    1.13235e+06   -7.80896e+04   -9.42648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31588e+04   -7.31708e+06    1.50014e+06   -5.81693e+06    6.83043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09381e+02   -2.24050e+02   -8.53456e+01    5.96955e-06


DD  step 37149999  vol min/aver 0.705  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       37150000    74300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33753e+04    1.23611e+05    8.26608e+04    7.40687e+03   -2.34400e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55537e+04    7.33067e+05    1.13952e+06   -7.82651e+04   -9.43897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29719e+04   -7.32251e+06    1.50424e+06   -5.81827e+06    6.83202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10226e+02   -2.25057e+02    4.38853e+00    5.98500e-06


DD  step 37154999  vol min/aver 0.703  load imb.: force  3.1%  pme mesh/force 0.556
           Step           Time
       37155000    74310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27492e+04    1.24033e+05    8.21465e+04    7.39475e+03   -2.30631e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57491e+04    7.34648e+05    1.13363e+06   -7.82263e+04   -9.43193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29129e+04   -7.31995e+06    1.50751e+06   -5.81244e+06    6.83376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10901e+02   -2.24834e+02   -3.90090e+01    5.97754e-06


DD  step 37159999  vol min/aver 0.712  load imb.: force  3.3%  pme mesh/force 0.573
           Step           Time
       37160000    74320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29892e+04    1.23245e+05    8.21379e+04    7.31849e+03   -2.28700e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55343e+04    7.33206e+05    1.13520e+06   -7.81308e+04   -9.42836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27170e+04   -7.31702e+06    1.50008e+06   -5.81694e+06    6.83542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09367e+02   -2.24286e+02    1.01932e+01    5.97914e-06


DD  step 37164999  vol min/aver 0.718  load imb.: force  4.3%  pme mesh/force 0.584
           Step           Time
       37165000    74330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40920e+04    1.22698e+05    8.29390e+04    7.12167e+03   -2.31656e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52711e+04    7.33738e+05    1.13340e+06   -7.81896e+04   -9.42475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29928e+04   -7.31386e+06    1.50576e+06   -5.80810e+06    6.83710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10539e+02   -2.24624e+02   -3.87744e+01    6.01239e-06


DD  step 37169999  vol min/aver 0.713  load imb.: force  2.7%  pme mesh/force 0.543
           Step           Time
       37170000    74340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36090e+04    1.22582e+05    8.23120e+04    7.61784e+03   -2.28258e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56739e+04    7.34751e+05    1.14048e+06   -7.81315e+04   -9.43624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26251e+04   -7.31755e+06    1.50238e+06   -5.81517e+06    6.83886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09842e+02   -2.24290e+02    5.48110e+01    6.03307e-06


DD  step 37174999  vol min/aver 0.710  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       37175000    74350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34257e+04    1.23097e+05    8.24042e+04    7.51433e+03   -2.28900e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57874e+04    7.33944e+05    1.14096e+06   -7.82496e+04   -9.43926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29409e+04   -7.32033e+06    1.50584e+06   -5.81450e+06    6.84053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10555e+02   -2.24968e+02    3.51568e+01    5.99305e-06


DD  step 37179999  vol min/aver 0.725  load imb.: force  2.9%  pme mesh/force 0.547
           Step           Time
       37180000    74360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.43117e+04    1.23195e+05    8.24054e+04    7.50997e+03   -2.32373e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56638e+04    7.33685e+05    1.13793e+06   -7.81326e+04   -9.42881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30123e+04   -7.31247e+06    1.50188e+06   -5.81058e+06    6.84229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09740e+02   -2.24296e+02    6.56389e+00    5.93429e-06


DD  step 37184999  vol min/aver 0.715  load imb.: force  2.8%  pme mesh/force 0.552
           Step           Time
       37185000    74370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38248e+04    1.23892e+05    8.23458e+04    7.23256e+03   -2.30938e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56739e+04    7.34491e+05    1.13228e+06   -7.81064e+04   -9.42756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28605e+04   -7.31616e+06    1.50372e+06   -5.81244e+06    6.84404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10118e+02   -2.24146e+02   -4.34873e+01    5.94735e-06


DD  step 37189999  vol min/aver 0.711  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       37190000    74380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27556e+04    1.23025e+05    8.25268e+04    7.40896e+03   -2.30949e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58030e+04    7.33900e+05    1.13924e+06   -7.82833e+04   -9.43543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27783e+04   -7.31937e+06    1.49882e+06   -5.82055e+06    6.84585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09107e+02   -2.25161e+02    4.91939e+01    5.99675e-06


DD  step 37194999  vol min/aver 0.699  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       37195000    74390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36111e+04    1.23537e+05    8.23885e+04    7.51749e+03   -2.30401e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55988e+04    7.33643e+05    1.13452e+06   -7.81963e+04   -9.43294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32400e+04   -7.32012e+06    1.50299e+06   -5.81713e+06    6.84745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09968e+02   -2.24662e+02   -1.50395e+01    5.92050e-06


DD  step 37199999  vol min/aver 0.722  load imb.: force  2.8%  pme mesh/force 0.542
           Step           Time
       37200000    74400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32824e+04    1.23507e+05    8.24558e+04    7.20210e+03   -2.28991e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56736e+04    7.33833e+05    1.13873e+06   -7.82183e+04   -9.43325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29763e+04   -7.31670e+06    1.50233e+06   -5.81438e+06    6.84921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09831e+02   -2.24788e+02    4.79865e+01    5.97783e-06


DD  step 37204999  vol min/aver 0.725  load imb.: force  2.4%  pme mesh/force 0.570
           Step           Time
       37205000    74410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39226e+04    1.23005e+05    8.24654e+04    7.17887e+03   -2.32178e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53374e+04    7.34666e+05    1.13824e+06   -7.82362e+04   -9.43198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29226e+04   -7.31569e+06    1.50231e+06   -5.81338e+06    6.85095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09827e+02   -2.24891e+02    3.13685e+01    5.88612e-06


DD  step 37209999  vol min/aver 0.719  load imb.: force  2.5%  pme mesh/force 0.546
           Step           Time
       37210000    74420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28898e+04    1.23043e+05    8.25470e+04    7.54935e+03   -2.28773e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54505e+04    7.34358e+05    1.13382e+06   -7.81385e+04   -9.42768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27012e+04   -7.31634e+06    1.50089e+06   -5.81544e+06    6.85257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09536e+02   -2.24330e+02   -3.76421e+01    6.02541e-06

Writing checkpoint, step 37213650 at Mon Jan 16 17:02:32 2023



DD  step 37214999  vol min/aver 0.732  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       37215000    74430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35884e+04    1.22965e+05    8.25274e+04    7.58105e+03   -2.31465e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57607e+04    7.33797e+05    1.13784e+06   -7.82080e+04   -9.42890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30631e+04   -7.31312e+06    1.50311e+06   -5.81001e+06    6.85422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09993e+02   -2.24729e+02    3.47873e+01    5.97864e-06


DD  step 37219999  vol min/aver 0.709  load imb.: force  2.4%  pme mesh/force 0.550
           Step           Time
       37220000    74440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29134e+04    1.22579e+05    8.25719e+04    7.54486e+03   -2.32857e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58962e+04    7.34854e+05    1.13823e+06   -7.81913e+04   -9.43300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29471e+04   -7.31694e+06    1.50438e+06   -5.81255e+06    6.85592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10255e+02   -2.24633e+02    5.50399e+01    5.97179e-06


DD  step 37224999  vol min/aver 0.723  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       37225000    74450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40033e+04    1.22382e+05    8.19749e+04    7.55806e+03   -2.32044e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54334e+04    7.33337e+05    1.13831e+06   -7.80914e+04   -9.43608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31120e+04   -7.32127e+06    1.50144e+06   -5.81984e+06    6.85759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09647e+02   -2.24060e+02   -7.86855e+01    5.94648e-06


DD  step 37229999  vol min/aver 0.716  load imb.: force  3.2%  pme mesh/force 0.546
           Step           Time
       37230000    74460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34299e+04    1.23137e+05    8.25705e+04    7.44725e+03   -2.33822e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57988e+04    7.33276e+05    1.14052e+06   -7.81842e+04   -9.43263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31573e+04   -7.31486e+06    1.50368e+06   -5.81118e+06    6.85933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10111e+02   -2.24593e+02    5.59595e+01    6.01130e-06


DD  step 37234999  vol min/aver 0.718  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       37235000    74470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34169e+04    1.23659e+05    8.22423e+04    7.51786e+03   -2.32197e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53803e+04    7.33086e+05    1.13358e+06   -7.82352e+04   -9.42927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32433e+04   -7.31860e+06    1.50345e+06   -5.81515e+06    6.86100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10063e+02   -2.24885e+02   -3.34053e+01    5.99481e-06


DD  step 37239999  vol min/aver 0.714  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       37240000    74480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33333e+04    1.23607e+05    8.19417e+04    7.22748e+03   -2.30166e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56385e+04    7.32244e+05    1.13598e+06   -7.82120e+04   -9.43080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29682e+04   -7.31908e+06    1.50140e+06   -5.81768e+06    6.86271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09640e+02   -2.24752e+02   -3.50342e-02    5.97498e-06


DD  step 37244999  vol min/aver 0.732  load imb.: force  4.4%  pme mesh/force 0.582
           Step           Time
       37245000    74490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36986e+04    1.23653e+05    8.22751e+04    7.36753e+03   -2.32116e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57222e+04    7.33398e+05    1.13665e+06   -7.82111e+04   -9.43372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30265e+04   -7.31935e+06    1.50506e+06   -5.81429e+06    6.86438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10395e+02   -2.24747e+02   -1.73762e+01    5.95006e-06


DD  step 37249999  vol min/aver 0.722  load imb.: force  3.3%  pme mesh/force 0.567
           Step           Time
       37250000    74500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36589e+04    1.23400e+05    8.23535e+04    7.27583e+03   -2.32951e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55354e+04    7.34065e+05    1.13420e+06   -7.82525e+04   -9.42716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31285e+04   -7.31509e+06    1.50482e+06   -5.81027e+06    6.86606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10346e+02   -2.24985e+02   -4.27075e+01    6.00145e-06


DD  step 37254999  vol min/aver 0.723  load imb.: force  3.0%  pme mesh/force 0.555
           Step           Time
       37255000    74510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28516e+04    1.23207e+05    8.25121e+04    7.46448e+03   -2.29729e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57457e+04    7.32924e+05    1.13274e+06   -7.81113e+04   -9.42512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29906e+04   -7.31578e+06    1.50292e+06   -5.81285e+06    6.86772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09954e+02   -2.24174e+02   -6.15325e+01    6.00915e-06


DD  step 37259999  vol min/aver 0.728  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       37260000    74520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33412e+04    1.23940e+05    8.21860e+04    7.26749e+03   -2.28425e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56529e+04    7.33118e+05    1.13576e+06   -7.81451e+04   -9.43362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30890e+04   -7.32026e+06    1.50266e+06   -5.81760e+06    6.86958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09900e+02   -2.24368e+02    6.73499e+00    6.01125e-06


DD  step 37264999  vol min/aver 0.735  load imb.: force  2.1%  pme mesh/force 0.561
           Step           Time
       37265000    74530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40132e+04    1.22484e+05    8.21337e+04    7.41470e+03   -2.32202e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55582e+04    7.33025e+05    1.14243e+06   -7.82093e+04   -9.43313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32129e+04   -7.31429e+06    1.50246e+06   -5.81183e+06    6.87117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09859e+02   -2.24737e+02    5.85522e+01    5.95172e-06


DD  step 37269999  vol min/aver 0.730  load imb.: force  3.3%  pme mesh/force 0.562
           Step           Time
       37270000    74540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37821e+04    1.22619e+05    8.26620e+04    7.36636e+03   -2.30786e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54168e+04    7.33569e+05    1.13528e+06   -7.81235e+04   -9.43083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30634e+04   -7.31828e+06    1.50159e+06   -5.81669e+06    6.87285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09678e+02   -2.24245e+02   -5.24510e+01    6.02810e-06


DD  step 37274999  vol min/aver 0.726  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       37275000    74550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34187e+04    1.24140e+05    8.29589e+04    7.42748e+03   -2.32487e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55087e+04    7.31658e+05    1.12992e+06   -7.81277e+04   -9.42215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28652e+04   -7.31563e+06    1.50376e+06   -5.81187e+06    6.87456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10126e+02   -2.24268e+02   -7.06263e+01    6.00797e-06


DD  step 37279999  vol min/aver 0.716  load imb.: force  3.1%  pme mesh/force 0.550
           Step           Time
       37280000    74560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27127e+04    1.22553e+05    8.27825e+04    7.63120e+03   -2.30845e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56262e+04    7.33008e+05    1.13532e+06   -7.82090e+04   -9.42700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31831e+04   -7.31548e+06    1.50384e+06   -5.81164e+06    6.87620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10144e+02   -2.24735e+02    1.76326e+01    5.97921e-06


DD  step 37284999  vol min/aver 0.726  load imb.: force  3.1%  pme mesh/force 0.552
           Step           Time
       37285000    74570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36118e+04    1.22829e+05    8.24479e+04    7.33818e+03   -2.30356e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57960e+04    7.33352e+05    1.13553e+06   -7.81740e+04   -9.43119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25491e+04   -7.31894e+06    1.50000e+06   -5.81894e+06    6.87801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09351e+02   -2.24534e+02   -6.82840e+00    6.01024e-06


DD  step 37289999  vol min/aver 0.712  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       37290000    74580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33875e+04    1.23780e+05    8.22807e+04    7.27153e+03   -2.31380e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56043e+04    7.33903e+05    1.13677e+06   -7.82391e+04   -9.43052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30843e+04   -7.31582e+06    1.50703e+06   -5.80879e+06    6.87969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10801e+02   -2.24908e+02    2.36295e+01    5.96116e-06


DD  step 37294999  vol min/aver 0.728  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       37295000    74590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36050e+04    1.22993e+05    8.26499e+04    7.34611e+03   -2.33195e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59151e+04    7.32882e+05    1.13528e+06   -7.83013e+04   -9.42941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30998e+04   -7.31726e+06    1.50390e+06   -5.81336e+06    6.88134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10156e+02   -2.25265e+02   -1.57639e+01    5.93787e-06


DD  step 37299999  vol min/aver 0.716  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       37300000    74600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36696e+04    1.22954e+05    8.23222e+04    7.50553e+03   -2.32731e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56066e+04    7.34815e+05    1.13480e+06   -7.82340e+04   -9.42730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29216e+04   -7.31421e+06    1.50423e+06   -5.80998e+06    6.88310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10224e+02   -2.24879e+02   -1.17841e+00    6.01417e-06


DD  step 37304999  vol min/aver 0.708  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       37305000    74610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33799e+04    1.23816e+05    8.16962e+04    7.39910e+03   -2.30779e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58095e+04    7.32107e+05    1.13779e+06   -7.81726e+04   -9.43485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30094e+04   -7.32110e+06    1.50349e+06   -5.81761e+06    6.88486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10071e+02   -2.24526e+02    4.08002e+00    5.93397e-06


DD  step 37309999  vol min/aver 0.723  load imb.: force  3.4%  pme mesh/force 0.548
           Step           Time
       37310000    74620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32881e+04    1.22750e+05    8.23631e+04    7.42404e+03   -2.32009e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54037e+04    7.33104e+05    1.12930e+06   -7.81459e+04   -9.42035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30248e+04   -7.31504e+06    1.50293e+06   -5.81210e+06    6.88639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09956e+02   -2.24373e+02   -7.37611e+01    5.95915e-06


DD  step 37314999  vol min/aver 0.717  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       37315000    74630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32454e+04    1.23810e+05    8.19701e+04    7.35610e+03   -2.31645e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58542e+04    7.33504e+05    1.13934e+06   -7.81511e+04   -9.43695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27689e+04   -7.32041e+06    1.50156e+06   -5.81885e+06    6.88817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09673e+02   -2.24402e+02    2.27113e+01    6.02346e-06


DD  step 37319999  vol min/aver 0.728  load imb.: force  2.4%  pme mesh/force 0.550
           Step           Time
       37320000    74640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31317e+04    1.22646e+05    8.21601e+04    7.62632e+03   -2.33804e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59145e+04    7.34810e+05    1.13648e+06   -7.82486e+04   -9.43453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27258e+04   -7.32066e+06    1.50255e+06   -5.81811e+06    6.88984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09878e+02   -2.24962e+02   -3.28400e+00    6.00181e-06


DD  step 37324999  vol min/aver 0.722  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       37325000    74650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40546e+04    1.22907e+05    8.24838e+04    7.42980e+03   -2.31120e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55910e+04    7.32681e+05    1.13877e+06   -7.80525e+04   -9.43257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35271e+04   -7.31629e+06    1.50340e+06   -5.81289e+06    6.89154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10053e+02   -2.23837e+02    1.84949e+00    6.00100e-06


DD  step 37329999  vol min/aver 0.718  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       37330000    74660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39149e+04    1.22643e+05    8.25441e+04    7.29500e+03   -2.29441e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55284e+04    7.33740e+05    1.13689e+06   -7.82012e+04   -9.42941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30446e+04   -7.31495e+06    1.50203e+06   -5.81292e+06    6.89329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09770e+02   -2.24690e+02    7.18802e+00    5.92681e-06


DD  step 37334999  vol min/aver 0.718  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       37335000    74670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.43608e+04    1.24422e+05    8.23041e+04    7.48817e+03   -2.29518e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51924e+04    7.32925e+05    1.13500e+06   -7.80996e+04   -9.42956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31323e+04   -7.31579e+06    1.50597e+06   -5.80982e+06    6.89502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10582e+02   -2.24107e+02   -5.10205e+01    5.97094e-06


DD  step 37339999  vol min/aver 0.717  load imb.: force  3.9%  pme mesh/force 0.569
           Step           Time
       37340000    74680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35686e+04    1.23183e+05    8.21576e+04    7.13400e+03   -2.30637e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54518e+04    7.33863e+05    1.13550e+06   -7.80949e+04   -9.42590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27757e+04   -7.31343e+06    1.49837e+06   -5.81506e+06    6.89665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09015e+02   -2.24081e+02   -1.62199e+01    5.92587e-06


DD  step 37344999  vol min/aver 0.714  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       37345000    74690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30610e+04    1.23612e+05    8.25444e+04    7.45929e+03   -2.27900e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55389e+04    7.33225e+05    1.13455e+06   -7.82388e+04   -9.42133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28470e+04   -7.30952e+06    1.50223e+06   -5.80730e+06    6.89830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09811e+02   -2.24906e+02    3.37641e+01    6.01030e-06

Writing checkpoint, step 37349600 at Mon Jan 16 17:17:32 2023



DD  step 37349999  vol min/aver 0.713  load imb.: force  3.2%  pme mesh/force 0.555
           Step           Time
       37350000    74700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35971e+04    1.23170e+05    8.19940e+04    7.49620e+03   -2.31362e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.50930e+04    7.32449e+05    1.13879e+06   -7.81468e+04   -9.43465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35254e+04   -7.31982e+06    1.50328e+06   -5.81654e+06    6.90001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10029e+02   -2.24378e+02   -3.98834e+01    5.94881e-06


DD  step 37354999  vol min/aver 0.730  load imb.: force  3.6%  pme mesh/force 0.575
           Step           Time
       37355000    74710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37227e+04    1.23531e+05    8.26630e+04    7.40030e+03   -2.31665e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55315e+04    7.33051e+05    1.13386e+06   -7.82248e+04   -9.42724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33873e+04   -7.31548e+06    1.50090e+06   -5.81458e+06    6.90179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09537e+02   -2.24825e+02    1.50534e+00    5.93812e-06


DD  step 37359999  vol min/aver 0.711  load imb.: force  2.2%  pme mesh/force 0.547
           Step           Time
       37360000    74720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32923e+04    1.23199e+05    8.21381e+04    7.42875e+03   -2.31299e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57585e+04    7.33670e+05    1.13631e+06   -7.81452e+04   -9.43224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30300e+04   -7.31868e+06    1.50342e+06   -5.81526e+06    6.90336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10056e+02   -2.24369e+02   -9.89973e+00    5.96966e-06


DD  step 37364999  vol min/aver 0.704  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       37365000    74730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36270e+04    1.22654e+05    8.21124e+04    7.52912e+03   -2.31186e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57660e+04    7.33055e+05    1.13605e+06   -7.81894e+04   -9.42908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30039e+04   -7.31659e+06    1.50146e+06   -5.81513e+06    6.90507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09653e+02   -2.24622e+02    1.95588e+01    5.88970e-06


DD  step 37369999  vol min/aver 0.712  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       37370000    74740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33578e+04    1.22239e+05    8.18745e+04    7.39889e+03   -2.29486e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58175e+04    7.34299e+05    1.14210e+06   -7.82277e+04   -9.44218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28997e+04   -7.32338e+06    1.50203e+06   -5.82135e+06    6.90669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09769e+02   -2.24842e+02    6.97712e+01    5.98410e-06


DD  step 37374999  vol min/aver 0.717  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       37375000    74750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37410e+04    1.23854e+05    8.24634e+04    7.51512e+03   -2.30096e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56967e+04    7.33411e+05    1.13437e+06   -7.81019e+04   -9.42456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32228e+04   -7.31140e+06    1.50510e+06   -5.80630e+06    6.90847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10403e+02   -2.24121e+02   -2.57032e+01    5.90948e-06


DD  step 37379999  vol min/aver 0.712  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       37380000    74760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39553e+04    1.22494e+05    8.19269e+04    7.20490e+03   -2.29944e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56660e+04    7.33032e+05    1.13307e+06   -7.81839e+04   -9.42945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26514e+04   -7.32062e+06    1.50317e+06   -5.81745e+06    6.91006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10006e+02   -2.24591e+02   -5.65639e+01    5.96377e-06


DD  step 37384999  vol min/aver 0.710  load imb.: force  3.9%  pme mesh/force 0.565
           Step           Time
       37385000    74770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37905e+04    1.23975e+05    8.23079e+04    7.46298e+03   -2.27377e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54701e+04    7.31842e+05    1.13895e+06   -7.81783e+04   -9.42853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31221e+04   -7.31253e+06    1.50169e+06   -5.81084e+06    6.91180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09699e+02   -2.24559e+02    1.03097e+01    5.91531e-06


DD  step 37389999  vol min/aver 0.698  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       37390000    74780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41912e+04    1.23323e+05    8.21224e+04    7.26139e+03   -2.29338e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53975e+04    7.33168e+05    1.13291e+06   -7.81664e+04   -9.42540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29318e+04   -7.31520e+06    1.50120e+06   -5.81399e+06    6.91353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09600e+02   -2.24490e+02   -5.75098e+01    5.96474e-06


DD  step 37394999  vol min/aver 0.717  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       37395000    74790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42115e+04    1.23693e+05    8.18541e+04    7.48546e+03   -2.29899e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52996e+04    7.31014e+05    1.14078e+06   -7.82591e+04   -9.43207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28101e+04   -7.31617e+06    1.50345e+06   -5.81272e+06    6.91516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10064e+02   -2.25023e+02    3.97358e+01    5.98313e-06


DD  step 37399999  vol min/aver 0.704  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       37400000    74800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36260e+04    1.23047e+05    8.24916e+04    7.24639e+03   -2.32021e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57330e+04    7.33410e+05    1.13257e+06   -7.81564e+04   -9.42428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27004e+04   -7.31482e+06    1.50537e+06   -5.80945e+06    6.91678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10458e+02   -2.24433e+02   -1.53661e+01    6.02671e-06


DD  step 37404999  vol min/aver 0.718  load imb.: force  3.1%  pme mesh/force 0.559
           Step           Time
       37405000    74810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31561e+04    1.22805e+05    8.21082e+04    7.26414e+03   -2.30836e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56576e+04    7.33640e+05    1.13838e+06   -7.82062e+04   -9.44004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25098e+04   -7.32582e+06    1.50731e+06   -5.81850e+06    6.91854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10860e+02   -2.24719e+02    9.03473e+00    5.91886e-06


DD  step 37409999  vol min/aver 0.714  load imb.: force  2.4%  pme mesh/force 0.580
           Step           Time
       37410000    74820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39893e+04    1.24085e+05    8.22717e+04    7.43879e+03   -2.31920e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57510e+04    7.32419e+05    1.14070e+06   -7.82333e+04   -9.43320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30472e+04   -7.31493e+06    1.50752e+06   -5.80741e+06    6.92032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10902e+02   -2.24874e+02    8.48229e+01    5.91530e-06


DD  step 37414999  vol min/aver 0.729  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       37415000    74830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32695e+04    1.23599e+05    8.25823e+04    7.38602e+03   -2.30453e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55154e+04    7.33000e+05    1.14002e+06   -7.82098e+04   -9.43441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29603e+04   -7.31733e+06    1.50193e+06   -5.81540e+06    6.92199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09749e+02   -2.24739e+02    3.26185e+01    5.92661e-06


DD  step 37419999  vol min/aver 0.727  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       37420000    74840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30154e+04    1.23585e+05    8.23865e+04    7.39651e+03   -2.30279e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56556e+04    7.33047e+05    1.13463e+06   -7.81568e+04   -9.42937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28699e+04   -7.31797e+06    1.50043e+06   -5.81754e+06    6.92370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09440e+02   -2.24435e+02   -3.33827e+01    5.97492e-06


DD  step 37424999  vol min/aver 0.702  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       37425000    74850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30097e+04    1.22970e+05    8.20838e+04    7.19877e+03   -2.27324e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55522e+04    7.32562e+05    1.13917e+06   -7.81222e+04   -9.43815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28076e+04   -7.32365e+06    1.49797e+06   -5.82568e+06    6.92541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08933e+02   -2.24237e+02    5.13774e+00    5.96205e-06


DD  step 37429999  vol min/aver 0.724  load imb.: force  3.1%  pme mesh/force 0.556
           Step           Time
       37430000    74860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32729e+04    1.22599e+05    8.23497e+04    7.48131e+03   -2.29786e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57588e+04    7.33657e+05    1.13515e+06   -7.81751e+04   -9.43507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27749e+04   -7.32318e+06    1.50516e+06   -5.81801e+06    6.92696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10416e+02   -2.24540e+02   -4.00738e+01    5.99043e-06


DD  step 37434999  vol min/aver 0.724  load imb.: force  3.4%  pme mesh/force 0.580
           Step           Time
       37435000    74870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36671e+04    1.24791e+05    8.24001e+04    7.34109e+03   -2.30676e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56707e+04    7.32406e+05    1.13196e+06   -7.81657e+04   -9.42594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26314e+04   -7.31630e+06    1.50694e+06   -5.80936e+06    6.92884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10783e+02   -2.24486e+02   -3.50424e+01    5.96428e-06


DD  step 37439999  vol min/aver 0.718  load imb.: force  4.0%  pme mesh/force 0.576
           Step           Time
       37440000    74880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36305e+04    1.23449e+05    8.21390e+04    7.43759e+03   -2.29211e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57006e+04    7.33127e+05    1.13754e+06   -7.82090e+04   -9.43242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31388e+04   -7.31739e+06    1.50316e+06   -5.81424e+06    6.93053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10003e+02   -2.24735e+02    3.80840e+01    5.95831e-06


DD  step 37444999  vol min/aver 0.712  load imb.: force  3.6%  pme mesh/force 0.540
           Step           Time
       37445000    74890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39604e+04    1.23502e+05    8.23728e+04    7.39367e+03   -2.29520e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57654e+04    7.32528e+05    1.13185e+06   -7.81424e+04   -9.41888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29524e+04   -7.30965e+06    1.50134e+06   -5.80831e+06    6.93228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09627e+02   -2.24353e+02   -2.40604e+01    5.92534e-06


DD  step 37449999  vol min/aver 0.701  load imb.: force  3.6%  pme mesh/force 0.580
           Step           Time
       37450000    74900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36060e+04    1.22638e+05    8.23199e+04    7.31634e+03   -2.31509e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55415e+04    7.33686e+05    1.13770e+06   -7.82318e+04   -9.43668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26332e+04   -7.32262e+06    1.50138e+06   -5.82124e+06    6.93393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09637e+02   -2.24866e+02   -1.39184e+01    5.92621e-06


DD  step 37454999  vol min/aver 0.721  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       37455000    74910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34242e+04    1.22401e+05    8.23252e+04    7.32835e+03   -2.30877e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51959e+04    7.33603e+05    1.13348e+06   -7.82300e+04   -9.43119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29726e+04   -7.32178e+06    1.50074e+06   -5.82104e+06    6.93556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09504e+02   -2.24855e+02   -6.78345e+01    5.88315e-06


DD  step 37459999  vol min/aver 0.726  load imb.: force  3.0%  pme mesh/force 0.547
           Step           Time
       37460000    74920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36182e+04    1.23340e+05    8.23654e+04    7.44568e+03   -2.31617e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57923e+04    7.32822e+05    1.13232e+06   -7.82146e+04   -9.42550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29662e+04   -7.31621e+06    1.50363e+06   -5.81258e+06    6.93725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10100e+02   -2.24767e+02   -5.49429e+00    5.97382e-06


DD  step 37464999  vol min/aver 0.718  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       37465000    74930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31674e+04    1.22913e+05    8.17189e+04    7.38764e+03   -2.27140e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57156e+04    7.33576e+05    1.13691e+06   -7.81262e+04   -9.42959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31280e+04   -7.31591e+06    1.50442e+06   -5.81149e+06    6.93888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10263e+02   -2.24260e+02    2.59285e+01    5.96255e-06


DD  step 37469999  vol min/aver 0.711  load imb.: force  3.4%  pme mesh/force 0.569
           Step           Time
       37470000    74940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36486e+04    1.23096e+05    8.22573e+04    7.26787e+03   -2.30783e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53395e+04    7.33350e+05    1.13715e+06   -7.81621e+04   -9.42929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32178e+04   -7.31521e+06    1.50391e+06   -5.81130e+06    6.94059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10158e+02   -2.24466e+02    1.80035e+00    5.97973e-06


DD  step 37474999  vol min/aver 0.726  load imb.: force  3.0%  pme mesh/force 0.553
           Step           Time
       37475000    74950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40560e+04    1.23360e+05    8.24336e+04    7.39205e+03   -2.30413e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51824e+04    7.32283e+05    1.13337e+06   -7.82461e+04   -9.42895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31299e+04   -7.31903e+06    1.50064e+06   -5.81839e+06    6.94222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09484e+02   -2.24948e+02   -4.39705e+01    5.95064e-06


DD  step 37479999  vol min/aver 0.711  load imb.: force  2.1%  pme mesh/force 0.548
           Step           Time
       37480000    74960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35131e+04    1.22929e+05    8.18657e+04    7.28286e+03   -2.29206e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56119e+04    7.32995e+05    1.14276e+06   -7.82890e+04   -9.43977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27532e+04   -7.32126e+06    1.50012e+06   -5.82114e+06    6.94398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09376e+02   -2.25194e+02    3.02315e+01    5.90788e-06


DD  step 37484999  vol min/aver 0.712  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       37485000    74970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38869e+04    1.23690e+05    8.26603e+04    7.58176e+03   -2.30248e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55746e+04    7.32417e+05    1.13549e+06   -7.82061e+04   -9.42567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31305e+04   -7.31248e+06    1.50402e+06   -5.80846e+06    6.94568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10180e+02   -2.24718e+02   -9.60738e+00    5.89861e-06

Writing checkpoint, step 37485100 at Mon Jan 16 17:32:32 2023



DD  step 37489999  vol min/aver 0.719  load imb.: force  2.2%  pme mesh/force 0.547
           Step           Time
       37490000    74980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36019e+04    1.24193e+05    8.18959e+04    7.40769e+03   -2.29351e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58048e+04    7.32761e+05    1.13751e+06   -7.81725e+04   -9.42457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32839e+04   -7.30921e+06    1.50318e+06   -5.80603e+06    6.94741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10007e+02   -2.24526e+02    6.21613e+00    5.94645e-06


DD  step 37494999  vol min/aver 0.722  load imb.: force  2.1%  pme mesh/force 0.552
           Step           Time
       37495000    74990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28110e+04    1.23313e+05    8.25938e+04    7.42145e+03   -2.28103e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57946e+04    7.33773e+05    1.13319e+06   -7.81551e+04   -9.42236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34136e+04   -7.31102e+06    1.50196e+06   -5.80906e+06    6.94901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09755e+02   -2.24426e+02    9.72318e+00    5.96936e-06


DD  step 37499999  vol min/aver 0.729  load imb.: force  3.3%  pme mesh/force 0.559
           Step           Time
       37500000    75000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34355e+04    1.24961e+05    8.22205e+04    7.36243e+03   -2.29575e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57944e+04    7.32382e+05    1.14175e+06   -7.82099e+04   -9.43700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30264e+04   -7.31724e+06    1.50527e+06   -5.81198e+06    6.95068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10437e+02   -2.24740e+02    4.68504e+01    5.99462e-06


DD  step 37504999  vol min/aver 0.728  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       37505000    75010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28761e+04    1.23722e+05    8.22454e+04    7.34401e+03   -2.29454e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59577e+04    7.32927e+05    1.14164e+06   -7.82437e+04   -9.43729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29511e+04   -7.31882e+06    1.50508e+06   -5.81374e+06    6.95236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10399e+02   -2.24934e+02    5.63025e+01    5.95166e-06


DD  step 37509999  vol min/aver 0.718  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       37510000    75020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36343e+04    1.22792e+05    8.24157e+04    7.50393e+03   -2.31892e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56574e+04    7.33169e+05    1.13897e+06   -7.80737e+04   -9.42746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31093e+04   -7.31147e+06    1.50171e+06   -5.80977e+06    6.95400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09703e+02   -2.23959e+02    2.17038e+01    5.87558e-06


DD  step 37514999  vol min/aver 0.721  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       37515000    75030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29874e+04    1.22572e+05    8.20369e+04    7.20682e+03   -2.32303e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57802e+04    7.33686e+05    1.14044e+06   -7.81069e+04   -9.43663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29805e+04   -7.32028e+06    1.50172e+06   -5.81856e+06    6.95565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09706e+02   -2.24149e+02    3.62301e+01    5.95563e-06


DD  step 37519999  vol min/aver 0.694  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       37520000    75040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31520e+04    1.23967e+05    8.21291e+04    7.37259e+03   -2.34857e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54528e+04    7.32307e+05    1.14173e+06   -7.81968e+04   -9.43827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29777e+04   -7.32086e+06    1.50417e+06   -5.81669e+06    6.95743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10211e+02   -2.24665e+02    2.11553e+01    5.99296e-06


DD  step 37524999  vol min/aver 0.713  load imb.: force  2.3%  pme mesh/force 0.550
           Step           Time
       37525000    75050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37293e+04    1.23109e+05    8.21875e+04    7.13043e+03   -2.27683e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57953e+04    7.32743e+05    1.13535e+06   -7.82012e+04   -9.43064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28321e+04   -7.31873e+06    1.49954e+06   -5.81919e+06    6.95914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09257e+02   -2.24690e+02   -2.24220e+01    5.94303e-06


DD  step 37529999  vol min/aver 0.713  load imb.: force  4.7%  pme mesh/force 0.577
           Step           Time
       37530000    75060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35326e+04    1.23590e+05    8.20626e+04    7.24168e+03   -2.28532e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53964e+04    7.32723e+05    1.14410e+06   -7.81250e+04   -9.44164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32408e+04   -7.32073e+06    1.50259e+06   -5.81815e+06    6.96083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09885e+02   -2.24253e+02    3.18561e+01    5.95532e-06


DD  step 37534999  vol min/aver 0.716  load imb.: force  2.3%  pme mesh/force 0.579
           Step           Time
       37535000    75070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40139e+04    1.24016e+05    8.20207e+04    7.46475e+03   -2.29427e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53657e+04    7.31869e+05    1.13666e+06   -7.81406e+04   -9.43247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30648e+04   -7.31908e+06    1.50527e+06   -5.81380e+06    6.96246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10439e+02   -2.24342e+02   -2.09891e+01    5.96640e-06


DD  step 37539999  vol min/aver 0.708  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       37540000    75080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36518e+04    1.23092e+05    8.26124e+04    7.62576e+03   -2.32057e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57328e+04    7.34214e+05    1.13768e+06   -7.82291e+04   -9.43216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27893e+04   -7.31619e+06    1.50178e+06   -5.81442e+06    6.96421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09718e+02   -2.24850e+02    2.91724e+01    5.99481e-06


DD  step 37544999  vol min/aver 0.722  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       37545000    75090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40081e+04    1.22937e+05    8.24489e+04    7.33601e+03   -2.32094e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58239e+04    7.34162e+05    1.13690e+06   -7.81192e+04   -9.43360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30370e+04   -7.31827e+06    1.50353e+06   -5.81474e+06    6.96588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10079e+02   -2.24220e+02   -3.38113e+01    5.89544e-06


DD  step 37549999  vol min/aver 0.709  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       37550000    75100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37758e+04    1.22394e+05    8.24270e+04    7.18496e+03   -2.29821e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59660e+04    7.33389e+05    1.13403e+06   -7.81162e+04   -9.42880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29554e+04   -7.31778e+06    1.50777e+06   -5.81001e+06    6.96740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10953e+02   -2.24202e+02   -4.12575e+01    5.92694e-06


DD  step 37554999  vol min/aver 0.715  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       37555000    75110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36379e+04    1.24036e+05    8.17847e+04    7.40822e+03   -2.29312e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58836e+04    7.33425e+05    1.13698e+06   -7.81944e+04   -9.43090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28338e+04   -7.31603e+06    1.50343e+06   -5.81260e+06    6.96927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10059e+02   -2.24651e+02    3.70325e+01    5.98656e-06


DD  step 37559999  vol min/aver 0.716  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       37560000    75120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36287e+04    1.24375e+05    8.25196e+04    7.28966e+03   -2.30908e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52773e+04    7.33473e+05    1.13356e+06   -7.82083e+04   -9.42881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26742e+04   -7.31731e+06    1.50497e+06   -5.81234e+06    6.97091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10377e+02   -2.24731e+02   -1.17294e+01    5.87203e-06


DD  step 37564999  vol min/aver 0.721  load imb.: force  4.0%  pme mesh/force 0.579
           Step           Time
       37565000    75130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39329e+04    1.23401e+05    8.23547e+04    7.27307e+03   -2.29984e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57786e+04    7.32755e+05    1.13522e+06   -7.82032e+04   -9.42722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34728e+04   -7.31424e+06    1.50602e+06   -5.80821e+06    6.97268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10593e+02   -2.24702e+02    2.78198e-01    5.94125e-06


DD  step 37569999  vol min/aver 0.719  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       37570000    75140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40999e+04    1.23291e+05    8.27456e+04    7.63499e+03   -2.29388e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54864e+04    7.33237e+05    1.13470e+06   -7.81698e+04   -9.42493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33062e+04   -7.31154e+06    1.50255e+06   -5.80899e+06    6.97444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09877e+02   -2.24510e+02   -3.20044e+01    5.92865e-06


DD  step 37574999  vol min/aver 0.723  load imb.: force  3.4%  pme mesh/force 0.557
           Step           Time
       37575000    75150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37536e+04    1.22672e+05    8.21132e+04    7.63402e+03   -2.29813e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54767e+04    7.34068e+05    1.13563e+06   -7.82181e+04   -9.43679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29183e+04   -7.32373e+06    1.49939e+06   -5.82434e+06    6.97610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09225e+02   -2.24787e+02   -1.08550e+01    5.97393e-06


DD  step 37579999  vol min/aver 0.711  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       37580000    75160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35996e+04    1.22369e+05    8.22196e+04    7.51672e+03   -2.33668e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56908e+04    7.33700e+05    1.13155e+06   -7.81494e+04   -9.42171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31389e+04   -7.31344e+06    1.50150e+06   -5.81193e+06    6.97778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09661e+02   -2.24393e+02    1.22540e+01    5.96912e-06


DD  step 37584999  vol min/aver 0.722  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       37585000    75170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40864e+04    1.23760e+05    8.24604e+04    7.42084e+03   -2.30448e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57349e+04    7.32611e+05    1.13559e+06   -7.81365e+04   -9.42717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31216e+04   -7.31357e+06    1.50572e+06   -5.80785e+06    6.97936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10531e+02   -2.24319e+02   -1.12251e+01    5.95914e-06


DD  step 37589999  vol min/aver 0.722  load imb.: force  2.1%  pme mesh/force 0.567
           Step           Time
       37590000    75180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37148e+04    1.23326e+05    8.23815e+04    7.37840e+03   -2.33664e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55087e+04    7.33997e+05    1.13555e+06   -7.81531e+04   -9.42907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31006e+04   -7.31563e+06    1.50294e+06   -5.81269e+06    6.98101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09958e+02   -2.24414e+02   -3.64350e+01    5.89589e-06


DD  step 37594999  vol min/aver 0.732  load imb.: force  4.8%  pme mesh/force 0.584
           Step           Time
       37595000    75190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30427e+04    1.23060e+05    8.23485e+04    7.57266e+03   -2.33290e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58946e+04    7.34536e+05    1.14103e+06   -7.80929e+04   -9.43921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29755e+04   -7.32018e+06    1.50327e+06   -5.81691e+06    6.98277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10025e+02   -2.24069e+02    2.99435e+01    6.01248e-06


DD  step 37599999  vol min/aver 0.720  load imb.: force  2.4%  pme mesh/force 0.574
           Step           Time
       37600000    75200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33038e+04    1.22653e+05    8.23617e+04    7.37872e+03   -2.27624e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56445e+04    7.33081e+05    1.13235e+06   -7.81033e+04   -9.42331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27111e+04   -7.31469e+06    1.50261e+06   -5.81208e+06    6.98427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09889e+02   -2.24129e+02   -2.39930e+01    5.95427e-06


DD  step 37604999  vol min/aver 0.725  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       37605000    75210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39871e+04    1.23751e+05    8.23673e+04    7.07861e+03   -2.30021e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57256e+04    7.33152e+05    1.13824e+06   -7.81972e+04   -9.43086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29566e+04   -7.31480e+06    1.50776e+06   -5.80704e+06    6.98611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10951e+02   -2.24667e+02    1.22944e+01    5.92226e-06


DD  step 37609999  vol min/aver 0.711  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       37610000    75220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37739e+04    1.23040e+05    8.20702e+04    7.48210e+03   -2.30930e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58361e+04    7.32775e+05    1.13693e+06   -7.82455e+04   -9.42822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33306e+04   -7.31432e+06    1.50064e+06   -5.81367e+06    6.98778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09484e+02   -2.24945e+02    3.66392e+01    5.85847e-06


DD  step 37614999  vol min/aver 0.727  load imb.: force  3.5%  pme mesh/force 0.579
           Step           Time
       37615000    75230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29399e+04    1.23182e+05    8.19592e+04    7.18300e+03   -2.30980e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57528e+04    7.33758e+05    1.13448e+06   -7.81999e+04   -9.43016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29270e+04   -7.31928e+06    1.49914e+06   -5.82014e+06    6.98938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09174e+02   -2.24683e+02    2.81466e+01    5.94361e-06


DD  step 37619999  vol min/aver 0.728  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       37620000    75240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34572e+04    1.22676e+05    8.29525e+04    7.44244e+03   -2.29848e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56255e+04    7.34468e+05    1.14087e+06   -7.82143e+04   -9.44043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.23790e+04   -7.32176e+06    1.50100e+06   -5.82076e+06    6.99122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09558e+02   -2.24765e+02    2.45331e+01    5.85535e-06

Writing checkpoint, step 37621050 at Mon Jan 16 17:47:32 2023



DD  step 37624999  vol min/aver 0.718  load imb.: force  2.2%  pme mesh/force 0.552
           Step           Time
       37625000    75250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35920e+04    1.23315e+05    8.24260e+04    7.34968e+03   -2.32371e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56644e+04    7.34135e+05    1.13872e+06   -7.82196e+04   -9.43428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31532e+04   -7.31739e+06    1.50546e+06   -5.81193e+06    6.99279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10478e+02   -2.24796e+02    4.72361e+01    5.92135e-06


DD  step 37629999  vol min/aver 0.719  load imb.: force  2.8%  pme mesh/force 0.578
           Step           Time
       37630000    75260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33365e+04    1.23516e+05    8.26279e+04    7.47841e+03   -2.34463e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56933e+04    7.34246e+05    1.13798e+06   -7.82007e+04   -9.43145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30038e+04   -7.31521e+06    1.50463e+06   -5.81059e+06    6.99454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10305e+02   -2.24687e+02    6.56214e+01    5.91162e-06


DD  step 37634999  vol min/aver 0.724  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       37635000    75270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30688e+04    1.23924e+05    8.28302e+04    7.41753e+03   -2.28709e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56280e+04    7.33836e+05    1.13563e+06   -7.81851e+04   -9.42644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26081e+04   -7.31256e+06    1.50563e+06   -5.80694e+06    6.99618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10511e+02   -2.24598e+02    2.61333e+01    5.98666e-06


DD  step 37639999  vol min/aver 0.727  load imb.: force  3.8%  pme mesh/force 0.562
           Step           Time
       37640000    75280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41391e+04    1.22732e+05    8.21385e+04    7.27761e+03   -2.30516e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57522e+04    7.33015e+05    1.14011e+06   -7.81402e+04   -9.42750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31419e+04   -7.31039e+06    1.50624e+06   -5.80416e+06    6.99783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10637e+02   -2.24340e+02    4.85624e+01    5.98099e-06


DD  step 37644999  vol min/aver 0.711  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       37645000    75290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35238e+04    1.23711e+05    8.20312e+04    7.33425e+03   -2.31790e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56406e+04    7.33272e+05    1.13714e+06   -7.81691e+04   -9.43238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29162e+04   -7.31816e+06    1.50382e+06   -5.81434e+06    6.99948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10140e+02   -2.24506e+02   -1.54152e+01    5.92218e-06


DD  step 37649999  vol min/aver 0.732  load imb.: force  2.3%  pme mesh/force 0.572
           Step           Time
       37650000    75300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37015e+04    1.22950e+05    8.22442e+04    7.41906e+03   -2.34192e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56231e+04    7.33788e+05    1.13753e+06   -7.82073e+04   -9.43493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26181e+04   -7.32068e+06    1.50322e+06   -5.81746e+06    7.00116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10015e+02   -2.24725e+02   -3.64417e+01    5.88974e-06


DD  step 37654999  vol min/aver 0.726  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       37655000    75310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37186e+04    1.23219e+05    8.25688e+04    7.45789e+03   -2.32940e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57571e+04    7.32600e+05    1.13208e+06   -7.81644e+04   -9.42565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30544e+04   -7.31665e+06    1.50394e+06   -5.81271e+06    7.00287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10164e+02   -2.24479e+02   -3.49465e+01    6.04079e-06


DD  step 37659999  vol min/aver 0.716  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       37660000    75320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39335e+04    1.22130e+05    8.19740e+04    7.50578e+03   -2.32381e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55646e+04    7.33791e+05    1.13286e+06   -7.81452e+04   -9.42647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34671e+04   -7.31662e+06    1.50408e+06   -5.81254e+06    7.00454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10192e+02   -2.24369e+02   -7.26523e+01    5.97119e-06


DD  step 37664999  vol min/aver 0.725  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       37665000    75330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37502e+04    1.23115e+05    8.21890e+04    7.36425e+03   -2.31679e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56653e+04    7.33498e+05    1.12655e+06   -7.80863e+04   -9.41424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29368e+04   -7.31042e+06    1.49961e+06   -5.81081e+06    7.00633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09271e+02   -2.24031e+02   -8.59570e+01    5.92093e-06


DD  step 37669999  vol min/aver 0.735  load imb.: force  2.2%  pme mesh/force 0.551
           Step           Time
       37670000    75340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35574e+04    1.23034e+05    8.27428e+04    7.28445e+03   -2.29063e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58938e+04    7.33238e+05    1.13567e+06   -7.82766e+04   -9.43006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30978e+04   -7.31673e+06    1.50382e+06   -5.81290e+06    7.00802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10140e+02   -2.25123e+02    9.31233e+00    5.99645e-06


DD  step 37674999  vol min/aver 0.733  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       37675000    75350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32478e+04    1.23124e+05    8.26396e+04    7.40733e+03   -2.31230e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56766e+04    7.33222e+05    1.13626e+06   -7.82232e+04   -9.43196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30633e+04   -7.31866e+06    1.50688e+06   -5.81177e+06    7.00963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10771e+02   -2.24816e+02   -9.33418e+00    6.00348e-06


DD  step 37679999  vol min/aver 0.716  load imb.: force  3.4%  pme mesh/force 0.569
           Step           Time
       37680000    75360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41004e+04    1.23277e+05    8.23553e+04    7.47204e+03   -2.30951e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54365e+04    7.33183e+05    1.12909e+06   -7.80690e+04   -9.41940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29966e+04   -7.31265e+06    1.50709e+06   -5.80556e+06    7.01126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10813e+02   -2.23932e+02   -1.01252e+02    6.00169e-06


DD  step 37684999  vol min/aver 0.727  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       37685000    75370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30788e+04    1.23688e+05    8.22774e+04    7.23984e+03   -2.33370e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58914e+04    7.33908e+05    1.13977e+06   -7.82452e+04   -9.43475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27257e+04   -7.31776e+06    1.50559e+06   -5.81217e+06    7.01305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10504e+02   -2.24943e+02    5.92157e+01    5.95463e-06


DD  step 37689999  vol min/aver 0.719  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       37690000    75380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34137e+04    1.22553e+05    8.24290e+04    7.54529e+03   -2.33117e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57755e+04    7.33265e+05    1.13750e+06   -7.82176e+04   -9.42986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29771e+04   -7.31594e+06    1.50443e+06   -5.81151e+06    7.01466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10264e+02   -2.24784e+02    5.51607e+00    5.90316e-06


DD  step 37694999  vol min/aver 0.737  load imb.: force  2.4%  pme mesh/force 0.551
           Step           Time
       37695000    75390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32121e+04    1.22989e+05    8.20141e+04    7.38637e+03   -2.30894e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54479e+04    7.34079e+05    1.13680e+06   -7.81680e+04   -9.42905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28808e+04   -7.31550e+06    1.50466e+06   -5.81085e+06    7.01643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10312e+02   -2.24500e+02   -2.27096e+01    5.92309e-06


DD  step 37699999  vol min/aver 0.726  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       37700000    75400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33410e+04    1.23317e+05    8.24789e+04    7.45283e+03   -2.30090e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57782e+04    7.33530e+05    1.13823e+06   -7.81896e+04   -9.43195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31407e+04   -7.31588e+06    1.50311e+06   -5.81276e+06    7.01820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09993e+02   -2.24623e+02    5.71207e+01    5.93529e-06


DD  step 37704999  vol min/aver 0.725  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       37705000    75410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33573e+04    1.23449e+05    8.23368e+04    7.49037e+03   -2.30742e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55243e+04    7.33057e+05    1.14291e+06   -7.81043e+04   -9.44111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32289e+04   -7.32093e+06    1.50528e+06   -5.81565e+06    7.01983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10440e+02   -2.24134e+02    5.57254e+01    5.98140e-06


DD  step 37709999  vol min/aver 0.726  load imb.: force  3.7%  pme mesh/force 0.572
           Step           Time
       37710000    75420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31810e+04    1.23105e+05    8.19989e+04    7.48654e+03   -2.31429e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58286e+04    7.33402e+05    1.13507e+06   -7.81664e+04   -9.43187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26799e+04   -7.32043e+06    1.50372e+06   -5.81670e+06    7.02162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10119e+02   -2.24490e+02   -2.41312e+01    5.90185e-06


DD  step 37714999  vol min/aver 0.729  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       37715000    75430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36699e+04    1.23741e+05    8.26509e+04    7.38542e+03   -2.32484e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56802e+04    7.33272e+05    1.13535e+06   -7.81824e+04   -9.42886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30653e+04   -7.31548e+06    1.50105e+06   -5.81443e+06    7.02332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09569e+02   -2.24582e+02    7.97461e+00    5.95845e-06


DD  step 37719999  vol min/aver 0.730  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       37720000    75440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37847e+04    1.22654e+05    8.21367e+04    7.65460e+03   -2.31320e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57867e+04    7.33817e+05    1.14063e+06   -7.81556e+04   -9.43528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30658e+04   -7.31704e+06    1.50343e+06   -5.81361e+06    7.02493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10058e+02   -2.24428e+02    3.37967e+01    5.90418e-06


DD  step 37724999  vol min/aver 0.722  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       37725000    75450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38131e+04    1.23286e+05    8.23379e+04    7.25172e+03   -2.30957e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57424e+04    7.33547e+05    1.13406e+06   -7.81379e+04   -9.42366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30463e+04   -7.31182e+06    1.50292e+06   -5.80889e+06    7.02660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09954e+02   -2.24327e+02   -4.21339e+01    5.94647e-06


DD  step 37729999  vol min/aver 0.707  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       37730000    75460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32206e+04    1.23911e+05    8.27201e+04    7.27432e+03   -2.31209e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59084e+04    7.32944e+05    1.13469e+06   -7.81633e+04   -9.42708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28319e+04   -7.31487e+06    1.50451e+06   -5.81036e+06    7.02836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10281e+02   -2.24473e+02   -3.04903e+01    6.00475e-06


DD  step 37734999  vol min/aver 0.699  load imb.: force  3.1%  pme mesh/force 0.575
           Step           Time
       37735000    75470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37181e+04    1.23457e+05    8.25171e+04    7.31279e+03   -2.34362e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57376e+04    7.33358e+05    1.13360e+06   -7.82228e+04   -9.42468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30639e+04   -7.31358e+06    1.50624e+06   -5.80733e+06    7.02995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10639e+02   -2.24814e+02   -2.58168e+01    6.01103e-06


DD  step 37739999  vol min/aver 0.720  load imb.: force  4.4%  pme mesh/force 0.570
           Step           Time
       37740000    75480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33647e+04    1.22954e+05    8.25027e+04    7.44511e+03   -2.32005e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60114e+04    7.33052e+05    1.13824e+06   -7.82473e+04   -9.43489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29784e+04   -7.31979e+06    1.50183e+06   -5.81796e+06    7.03171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09729e+02   -2.24955e+02    1.45076e+01    5.95820e-06


DD  step 37744999  vol min/aver 0.716  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       37745000    75490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35748e+04    1.23200e+05    8.23217e+04    7.31586e+03   -2.31507e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55917e+04    7.33158e+05    1.13571e+06   -7.81570e+04   -9.43081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29624e+04   -7.31828e+06    1.50240e+06   -5.81588e+06    7.03335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09847e+02   -2.24437e+02   -1.91837e+01    5.99278e-06


DD  step 37749999  vol min/aver 0.724  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       37750000    75500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32649e+04    1.23554e+05    8.22711e+04    7.26480e+03   -2.32343e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59342e+04    7.33497e+05    1.13676e+06   -7.81920e+04   -9.43050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29791e+04   -7.31640e+06    1.50533e+06   -5.81107e+06    7.03512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10451e+02   -2.24637e+02    9.41858e+00    5.96466e-06


DD  step 37754999  vol min/aver 0.716  load imb.: force  2.1%  pme mesh/force 0.551
           Step           Time
       37755000    75510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29459e+04    1.23636e+05    8.27452e+04    7.60147e+03   -2.32292e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55448e+04    7.32808e+05    1.13423e+06   -7.82527e+04   -9.43380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29035e+04   -7.32287e+06    1.50244e+06   -5.82044e+06    7.03677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09854e+02   -2.24986e+02   -1.02289e+01    6.00671e-06

Writing checkpoint, step 37757000 at Mon Jan 16 18:02:32 2023



DD  step 37759999  vol min/aver 0.721  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       37760000    75520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37908e+04    1.23974e+05    8.18903e+04    7.36014e+03   -2.32962e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54717e+04    7.33540e+05    1.13355e+06   -7.81896e+04   -9.42583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32573e+04   -7.31449e+06    1.50473e+06   -5.80976e+06    7.03842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10326e+02   -2.24624e+02   -1.95724e+01    5.94760e-06


DD  step 37764999  vol min/aver 0.733  load imb.: force  3.6%  pme mesh/force 0.561
           Step           Time
       37765000    75530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37023e+04    1.24038e+05    8.25399e+04    7.15350e+03   -2.31204e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57713e+04    7.32896e+05    1.13632e+06   -7.81481e+04   -9.42481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34942e+04   -7.31016e+06    1.50581e+06   -5.80435e+06    7.04013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10549e+02   -2.24386e+02    4.40672e+01    5.98872e-06


DD  step 37769999  vol min/aver 0.720  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       37770000    75540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32743e+04    1.22802e+05    8.21183e+04    7.51167e+03   -2.30760e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55921e+04    7.33333e+05    1.13497e+06   -7.80638e+04   -9.42929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28991e+04   -7.31793e+06    1.50280e+06   -5.81513e+06    7.04179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09930e+02   -2.23902e+02   -3.67914e+00    6.03896e-06


DD  step 37774999  vol min/aver 0.740  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       37775000    75550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26791e+04    1.23796e+05    8.22691e+04    7.34334e+03   -2.30966e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.62983e+04    7.33001e+05    1.13810e+06   -7.81939e+04   -9.43632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29115e+04   -7.32121e+06    1.50499e+06   -5.81621e+06    7.04352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10381e+02   -2.24648e+02    5.11773e+01    5.99053e-06


DD  step 37779999  vol min/aver 0.726  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       37780000    75560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31245e+04    1.23459e+05    8.28458e+04    7.64041e+03   -2.33433e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59131e+04    7.33069e+05    1.13501e+06   -7.81703e+04   -9.42820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28202e+04   -7.31583e+06    1.50248e+06   -5.81335e+06    7.04521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09864e+02   -2.24513e+02    4.97940e+01    5.97221e-06


DD  step 37784999  vol min/aver 0.730  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       37785000    75570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34632e+04    1.24712e+05    8.22783e+04    7.34606e+03   -2.30526e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58868e+04    7.32282e+05    1.13455e+06   -7.82425e+04   -9.42506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29370e+04   -7.31290e+06    1.50471e+06   -5.80819e+06    7.04698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10322e+02   -2.24927e+02    2.80527e+01    5.97753e-06


DD  step 37789999  vol min/aver 0.712  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       37790000    75580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29548e+04    1.22246e+05    8.23625e+04    7.55123e+03   -2.30199e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.61296e+04    7.33143e+05    1.13814e+06   -7.81303e+04   -9.43180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32472e+04   -7.31717e+06    1.50529e+06   -5.81188e+06    7.04863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10442e+02   -2.24283e+02    5.18005e+01    6.02620e-06


DD  step 37794999  vol min/aver 0.708  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       37795000    75590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.25606e+04    1.23606e+05    8.26883e+04    7.33775e+03   -2.30914e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58525e+04    7.33149e+05    1.13461e+06   -7.80697e+04   -9.43021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27542e+04   -7.31882e+06    1.49892e+06   -5.81990e+06    7.05040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09128e+02   -2.23936e+02   -3.23566e+01    6.01479e-06


DD  step 37799999  vol min/aver 0.710  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       37800000    75600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36228e+04    1.25029e+05    8.19641e+04    7.47763e+03   -2.30162e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55945e+04    7.31911e+05    1.13773e+06   -7.81901e+04   -9.43294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34012e+04   -7.31742e+06    1.50371e+06   -5.81371e+06    7.05211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10116e+02   -2.24626e+02    7.46432e+00    6.01833e-06


DD  step 37804999  vol min/aver 0.730  load imb.: force  3.7%  pme mesh/force 0.570
           Step           Time
       37805000    75610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39247e+04    1.23380e+05    8.21831e+04    7.52429e+03   -2.32402e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57971e+04    7.33096e+05    1.13888e+06   -7.81666e+04   -9.43414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27511e+04   -7.31800e+06    1.50152e+06   -5.81648e+06    7.05378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09665e+02   -2.24492e+02    1.30492e+01    6.02689e-06


DD  step 37809999  vol min/aver 0.724  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       37810000    75620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33543e+04    1.23568e+05    8.18233e+04    7.31826e+03   -2.32084e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55733e+04    7.31812e+05    1.13725e+06   -7.82062e+04   -9.43169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31167e+04   -7.31929e+06    1.50304e+06   -5.81625e+06    7.05542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09977e+02   -2.24719e+02    2.53245e+01    6.02942e-06


DD  step 37814999  vol min/aver 0.732  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       37815000    75630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42603e+04    1.22972e+05    8.27003e+04    7.49165e+03   -2.33223e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52696e+04    7.31995e+05    1.14165e+06   -7.81364e+04   -9.43358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28578e+04   -7.31584e+06    1.50473e+06   -5.81111e+06    7.05717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10327e+02   -2.24318e+02    2.82981e+01    5.98725e-06


DD  step 37819999  vol min/aver 0.722  load imb.: force  2.8%  pme mesh/force 0.551
           Step           Time
       37820000    75640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32624e+04    1.23765e+05    8.21572e+04    7.54678e+03   -2.31924e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59858e+04    7.33490e+05    1.13651e+06   -7.82079e+04   -9.42741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28728e+04   -7.31323e+06    1.50323e+06   -5.81000e+06    7.05894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10017e+02   -2.24729e+02    2.48387e+01    6.01433e-06


DD  step 37824999  vol min/aver 0.734  load imb.: force  3.0%  pme mesh/force 0.550
           Step           Time
       37825000    75650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35314e+04    1.23651e+05    8.28693e+04    7.45103e+03   -2.31144e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56154e+04    7.33471e+05    1.13933e+06   -7.82179e+04   -9.43733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26099e+04   -7.32013e+06    1.50612e+06   -5.81401e+06    7.06038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10612e+02   -2.24786e+02    6.44928e-01    6.02100e-06


DD  step 37829999  vol min/aver 0.721  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       37830000    75660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32702e+04    1.23344e+05    8.24947e+04    7.37349e+03   -2.31146e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54481e+04    7.33103e+05    1.13366e+06   -7.81275e+04   -9.42968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29813e+04   -7.31924e+06    1.50669e+06   -5.81255e+06    7.06215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10731e+02   -2.24268e+02   -3.47574e+01    5.98944e-06


DD  step 37834999  vol min/aver 0.731  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       37835000    75670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36252e+04    1.23296e+05    8.19742e+04    7.47896e+03   -2.32404e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58070e+04    7.33315e+05    1.13762e+06   -7.81933e+04   -9.43504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26205e+04   -7.32074e+06    1.50231e+06   -5.81843e+06    7.06399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09827e+02   -2.24644e+02   -4.14008e+00    5.96989e-06


DD  step 37839999  vol min/aver 0.729  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       37840000    75680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38588e+04    1.22656e+05    8.28049e+04    7.49081e+03   -2.31607e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56876e+04    7.32067e+05    1.13907e+06   -7.81960e+04   -9.42996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31338e+04   -7.31455e+06    1.49950e+06   -5.81506e+06    7.06564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09247e+02   -2.24660e+02    3.56902e+01    5.99912e-06


DD  step 37844999  vol min/aver 0.736  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       37845000    75690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40736e+04    1.23606e+05    8.28043e+04    7.18030e+03   -2.33602e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56338e+04    7.32506e+05    1.13090e+06   -7.81121e+04   -9.42241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27283e+04   -7.31445e+06    1.50721e+06   -5.80724e+06    7.06720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10838e+02   -2.24179e+02   -5.84997e+01    6.02277e-06


DD  step 37849999  vol min/aver 0.720  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       37850000    75700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35506e+04    1.22822e+05    8.17140e+04    7.33788e+03   -2.29648e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55906e+04    7.34170e+05    1.14181e+06   -7.82011e+04   -9.44179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30806e+04   -7.32288e+06    1.50447e+06   -5.81841e+06    7.06890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10274e+02   -2.24689e+02    2.05407e+01    5.96383e-06


DD  step 37854999  vol min/aver 0.730  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       37855000    75710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36924e+04    1.24272e+05    8.21034e+04    7.43350e+03   -2.31070e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58777e+04    7.32480e+05    1.13581e+06   -7.82037e+04   -9.43470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30484e+04   -7.32129e+06    1.50431e+06   -5.81698e+06    7.07071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10241e+02   -2.24704e+02    8.33046e+00    6.01767e-06


DD  step 37859999  vol min/aver 0.725  load imb.: force  1.9%  pme mesh/force 0.549
           Step           Time
       37860000    75720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39286e+04    1.23412e+05    8.23898e+04    7.43291e+03   -2.33594e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56794e+04    7.33461e+05    1.13310e+06   -7.81567e+04   -9.42393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29574e+04   -7.31308e+06    1.50326e+06   -5.80983e+06    7.07239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10023e+02   -2.24435e+02   -2.65391e+01    6.04183e-06


DD  step 37864999  vol min/aver 0.715  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       37865000    75730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29619e+04    1.23178e+05    8.22099e+04    7.29027e+03   -2.32596e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57208e+04    7.32216e+05    1.13093e+06   -7.82602e+04   -9.42933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29003e+04   -7.32344e+06    1.50350e+06   -5.81994e+06    7.07398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10073e+02   -2.25029e+02   -7.05179e+00    5.98434e-06


DD  step 37869999  vol min/aver 0.725  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       37870000    75740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39602e+04    1.22826e+05    8.27847e+04    7.46002e+03   -2.31105e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55146e+04    7.34460e+05    1.13823e+06   -7.81686e+04   -9.42972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29536e+04   -7.31282e+06    1.50928e+06   -5.80354e+06    7.07563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11265e+02   -2.24503e+02    5.76218e-01    6.07522e-06


DD  step 37874999  vol min/aver 0.730  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       37875000    75750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35305e+04    1.23937e+05    8.19984e+04    7.29400e+03   -2.31937e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57547e+04    7.32836e+05    1.13446e+06   -7.81701e+04   -9.42676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31666e+04   -7.31515e+06    1.50553e+06   -5.80962e+06    7.07739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10492e+02   -2.24512e+02    7.30145e+00    6.04534e-06


DD  step 37879999  vol min/aver 0.738  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       37880000    75760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29978e+04    1.23426e+05    8.18694e+04    7.38467e+03   -2.32291e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57277e+04    7.33365e+05    1.14177e+06   -7.81547e+04   -9.43831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28492e+04   -7.32030e+06    1.50444e+06   -5.81586e+06    7.07910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10267e+02   -2.24424e+02    3.42973e+00    6.03211e-06


DD  step 37884999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.549
           Step           Time
       37885000    75770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29795e+04    1.23211e+05    8.21972e+04    7.27857e+03   -2.34966e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57954e+04    7.33872e+05    1.13441e+06   -7.82745e+04   -9.43126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29244e+04   -7.32036e+06    1.50236e+06   -5.81800e+06    7.08078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09839e+02   -2.25111e+02    2.11308e+00    6.00781e-06


DD  step 37889999  vol min/aver 0.715  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       37890000    75780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38755e+04    1.22766e+05    8.27209e+04    7.59245e+03   -2.33462e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59239e+04    7.33829e+05    1.13924e+06   -7.81464e+04   -9.43214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30595e+04   -7.31462e+06    1.50195e+06   -5.81267e+06    7.08255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09754e+02   -2.24375e+02    4.55903e+01    6.01662e-06

Writing checkpoint, step 37892950 at Mon Jan 16 18:17:32 2023



DD  step 37894999  vol min/aver 0.729  load imb.: force  2.9%  pme mesh/force 0.550
           Step           Time
       37895000    75790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29970e+04    1.23334e+05    8.19388e+04    7.23170e+03   -2.31538e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60024e+04    7.33452e+05    1.13600e+06   -7.82056e+04   -9.43510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30231e+04   -7.32248e+06    1.50309e+06   -5.81939e+06    7.08422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09989e+02   -2.24716e+02    1.40025e+01    6.01596e-06


DD  step 37899999  vol min/aver 0.733  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       37900000    75800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35911e+04    1.23979e+05    8.24616e+04    7.30543e+03   -2.32375e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56574e+04    7.34027e+05    1.13650e+06   -7.82137e+04   -9.42679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29624e+04   -7.31176e+06    1.50892e+06   -5.80284e+06    7.08579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11190e+02   -2.24762e+02   -1.51549e+00    6.04770e-06


DD  step 37904999  vol min/aver 0.717  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       37905000    75810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27964e+04    1.23995e+05    8.25911e+04    7.38671e+03   -2.35352e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57260e+04    7.33631e+05    1.13335e+06   -7.81901e+04   -9.42635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31558e+04   -7.31544e+06    1.50436e+06   -5.81108e+06    7.08757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10249e+02   -2.24626e+02   -1.48589e+01    5.99145e-06


DD  step 37909999  vol min/aver 0.720  load imb.: force  2.6%  pme mesh/force 0.548
           Step           Time
       37910000    75820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35857e+04    1.22274e+05    8.23303e+04    7.38038e+03   -2.33576e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58403e+04    7.32872e+05    1.13794e+06   -7.82692e+04   -9.43645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28956e+04   -7.32296e+06    1.50467e+06   -5.81828e+06    7.08926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10315e+02   -2.25081e+02    5.59061e+00    6.06231e-06


DD  step 37914999  vol min/aver 0.717  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       37915000    75830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29765e+04    1.23838e+05    8.21857e+04    7.39768e+03   -2.30483e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60393e+04    7.34027e+05    1.14011e+06   -7.82956e+04   -9.43753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27362e+04   -7.31957e+06    1.50440e+06   -5.81517e+06    7.09098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10259e+02   -2.25232e+02    5.61369e+01    6.00563e-06


DD  step 37919999  vol min/aver 0.710  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       37920000    75840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33316e+04    1.22390e+05    8.22650e+04    7.52358e+03   -2.32364e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55455e+04    7.34142e+05    1.13954e+06   -7.81922e+04   -9.43733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28753e+04   -7.32114e+06    1.50110e+06   -5.82004e+06    7.09267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09577e+02   -2.24638e+02    4.36098e+00    6.04000e-06


DD  step 37924999  vol min/aver 0.710  load imb.: force  3.7%  pme mesh/force 0.584
           Step           Time
       37925000    75850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29808e+04    1.23495e+05    8.20410e+04    7.34481e+03   -2.31640e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.61128e+04    7.34208e+05    1.13394e+06   -7.81804e+04   -9.42711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28663e+04   -7.31546e+06    1.50139e+06   -5.81408e+06    7.09437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09637e+02   -2.24571e+02    1.96649e+01    5.99780e-06


DD  step 37929999  vol min/aver 0.717  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       37930000    75860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30641e+04    1.22353e+05    8.20136e+04    7.44839e+03   -2.31562e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58220e+04    7.33249e+05    1.14018e+06   -7.82160e+04   -9.43743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31381e+04   -7.32153e+06    1.50167e+06   -5.81986e+06    7.09603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09696e+02   -2.24775e+02    6.83465e+01    6.05289e-06


DD  step 37934999  vol min/aver 0.713  load imb.: force  3.2%  pme mesh/force 0.573
           Step           Time
       37935000    75870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38283e+04    1.21781e+05    8.22483e+04    7.30609e+03   -2.31519e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.62207e+04    7.33474e+05    1.13577e+06   -7.82608e+04   -9.43335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29279e+04   -7.32121e+06    1.50165e+06   -5.81956e+06    7.09777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09691e+02   -2.25032e+02    1.38577e+01    6.02373e-06


DD  step 37939999  vol min/aver 0.723  load imb.: force  2.6%  pme mesh/force 0.550
           Step           Time
       37940000    75880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35094e+04    1.23100e+05    8.23354e+04    7.39023e+03   -2.32386e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59665e+04    7.33827e+05    1.13723e+06   -7.82527e+04   -9.43301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31648e+04   -7.31797e+06    1.50483e+06   -5.81314e+06    7.09948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10348e+02   -2.24986e+02    6.98262e+01    5.96737e-06


DD  step 37944999  vol min/aver 0.722  load imb.: force  1.9%  pme mesh/force 0.548
           Step           Time
       37945000    75890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34360e+04    1.22743e+05    8.24039e+04    7.65081e+03   -2.31888e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54473e+04    7.34341e+05    1.13798e+06   -7.81833e+04   -9.43554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31567e+04   -7.31976e+06    1.50792e+06   -5.81184e+06    7.10100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10984e+02   -2.24587e+02   -2.25185e+01    6.00171e-06


DD  step 37949999  vol min/aver 0.720  load imb.: force  4.5%  pme mesh/force 0.576
           Step           Time
       37950000    75900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27835e+04    1.23015e+05    8.20849e+04    7.43845e+03   -2.32939e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58068e+04    7.33665e+05    1.13383e+06   -7.82644e+04   -9.42748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27724e+04   -7.31765e+06    1.50350e+06   -5.81415e+06    7.10272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10073e+02   -2.25053e+02    2.03349e+01    5.98300e-06


DD  step 37954999  vol min/aver 0.712  load imb.: force  3.4%  pme mesh/force 0.564
           Step           Time
       37955000    75910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30977e+04    1.24140e+05    8.26207e+04    7.45408e+03   -2.32026e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53505e+04    7.34216e+05    1.13265e+06   -7.80412e+04   -9.41944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35031e+04   -7.30765e+06    1.50468e+06   -5.80297e+06    7.10447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10316e+02   -2.23773e+02   -4.04986e+01    6.10769e-06


DD  step 37959999  vol min/aver 0.734  load imb.: force  3.5%  pme mesh/force 0.546
           Step           Time
       37960000    75920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32023e+04    1.23179e+05    8.26430e+04    7.34523e+03   -2.33141e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56541e+04    7.34687e+05    1.13657e+06   -7.81826e+04   -9.43203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27333e+04   -7.31752e+06    1.50214e+06   -5.81538e+06    7.10620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09793e+02   -2.24583e+02    1.40575e+01    5.96803e-06


DD  step 37964999  vol min/aver 0.737  load imb.: force  2.7%  pme mesh/force 0.549
           Step           Time
       37965000    75930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34069e+04    1.22117e+05    8.26858e+04    7.54169e+03   -2.34384e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58676e+04    7.32918e+05    1.13940e+06   -7.82694e+04   -9.43525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27663e+04   -7.32025e+06    1.50126e+06   -5.81899e+06    7.10764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09611e+02   -2.25082e+02    4.57474e+01    5.98114e-06


DD  step 37969999  vol min/aver 0.718  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       37970000    75940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36459e+04    1.23373e+05    8.23973e+04    7.48701e+03   -2.28742e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56705e+04    7.33389e+05    1.13696e+06   -7.82186e+04   -9.43542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29301e+04   -7.32066e+06    1.50609e+06   -5.81457e+06    7.10954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10607e+02   -2.24790e+02   -3.99417e+00    5.98923e-06


DD  step 37974999  vol min/aver 0.717  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       37975000    75950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30623e+04    1.22876e+05    8.25906e+04    7.22264e+03   -2.32203e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57465e+04    7.33221e+05    1.13720e+06   -7.81040e+04   -9.43183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30735e+04   -7.31816e+06    1.50053e+06   -5.81764e+06    7.11119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09460e+02   -2.24133e+02    1.14253e+01    6.00784e-06


DD  step 37979999  vol min/aver 0.729  load imb.: force  3.2%  pme mesh/force 0.575
           Step           Time
       37980000    75960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38370e+04    1.23752e+05    8.22088e+04    7.25812e+03   -2.32307e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55137e+04    7.32554e+05    1.13858e+06   -7.81986e+04   -9.43296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31235e+04   -7.31756e+06    1.50368e+06   -5.81388e+06    7.11288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10110e+02   -2.24675e+02    1.62564e+00    5.99350e-06


DD  step 37984999  vol min/aver 0.738  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       37985000    75970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42151e+04    1.24658e+05    8.23507e+04    7.42455e+03   -2.32443e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56990e+04    7.32525e+05    1.13849e+06   -7.82043e+04   -9.42661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28403e+04   -7.30985e+06    1.50581e+06   -5.80405e+06    7.11465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10549e+02   -2.24708e+02    3.89998e+01    5.93535e-06


DD  step 37989999  vol min/aver 0.722  load imb.: force  2.3%  pme mesh/force 0.551
           Step           Time
       37990000    75980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37960e+04    1.24190e+05    8.20441e+04    7.12640e+03   -2.33415e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56968e+04    7.33305e+05    1.13651e+06   -7.82019e+04   -9.42960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28751e+04   -7.31560e+06    1.50514e+06   -5.81046e+06    7.11623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10411e+02   -2.24694e+02    2.19776e+01    6.04489e-06


DD  step 37994999  vol min/aver 0.720  load imb.: force  2.7%  pme mesh/force 0.551
           Step           Time
       37995000    75990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34718e+04    1.23651e+05    8.23424e+04    7.26738e+03   -2.32577e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55522e+04    7.33537e+05    1.13508e+06   -7.81396e+04   -9.42964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28849e+04   -7.31726e+06    1.50131e+06   -5.81595e+06    7.11797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09622e+02   -2.24337e+02   -2.54900e+01    5.96982e-06


DD  step 37999999  vol min/aver 0.729  load imb.: force  2.3%  pme mesh/force 0.548
           Step           Time
       38000000    76000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36959e+04    1.23559e+05    8.19116e+04    7.44864e+03   -2.31296e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54147e+04    7.32680e+05    1.13457e+06   -7.81302e+04   -9.42678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29117e+04   -7.31585e+06    1.50339e+06   -5.81246e+06    7.11964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10051e+02   -2.24283e+02   -4.28998e+01    5.96696e-06


DD  step 38004999  vol min/aver 0.726  load imb.: force  3.1%  pme mesh/force 0.580
           Step           Time
       38005000    76010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41343e+04    1.23185e+05    8.23876e+04    7.40153e+03   -2.31641e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56403e+04    7.33418e+05    1.13153e+06   -7.82347e+04   -9.42267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28890e+04   -7.31348e+06    1.50155e+06   -5.81194e+06    7.12137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09670e+02   -2.24883e+02   -3.46780e+01    6.05332e-06


DD  step 38009999  vol min/aver 0.717  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       38010000    76020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32628e+04    1.23564e+05    8.23318e+04    7.56819e+03   -2.33830e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58358e+04    7.33082e+05    1.13639e+06   -7.81951e+04   -9.43485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28309e+04   -7.32156e+06    1.50547e+06   -5.81609e+06    7.12298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10480e+02   -2.24655e+02    2.44100e+01    5.98093e-06


DD  step 38014999  vol min/aver 0.727  load imb.: force  4.9%  pme mesh/force 0.561
           Step           Time
       38015000    76030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37521e+04    1.22878e+05    8.23334e+04    7.45281e+03   -2.28359e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56181e+04    7.32730e+05    1.12722e+06   -7.81856e+04   -9.42246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28103e+04   -7.31868e+06    1.50268e+06   -5.81600e+06    7.12474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09904e+02   -2.24601e+02   -1.15547e+02    5.95033e-06


DD  step 38019999  vol min/aver 0.725  load imb.: force  3.4%  pme mesh/force 0.565
           Step           Time
       38020000    76040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34000e+04    1.23181e+05    8.20690e+04    7.37487e+03   -2.30090e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58821e+04    7.32725e+05    1.13611e+06   -7.82496e+04   -9.43155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27752e+04   -7.31929e+06    1.50563e+06   -5.81366e+06    7.12648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10513e+02   -2.24968e+02    2.56245e+01    6.01305e-06


DD  step 38024999  vol min/aver 0.730  load imb.: force  2.1%  pme mesh/force 0.549
           Step           Time
       38025000    76050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35426e+04    1.22691e+05    8.20148e+04    7.32151e+03   -2.31033e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57450e+04    7.32499e+05    1.13905e+06   -7.81577e+04   -9.43350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31168e+04   -7.31877e+06    1.50130e+06   -5.81747e+06    7.12808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09620e+02   -2.24441e+02   -2.62616e+00    5.99029e-06

Writing checkpoint, step 38028950 at Mon Jan 16 18:32:32 2023



DD  step 38029999  vol min/aver 0.712  load imb.: force  2.5%  pme mesh/force 0.550
           Step           Time
       38030000    76060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33261e+04    1.23485e+05    8.17255e+04    7.32729e+03   -2.31568e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58412e+04    7.32917e+05    1.13162e+06   -7.81644e+04   -9.42367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32667e+04   -7.31548e+06    1.50273e+06   -5.81275e+06    7.12986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09914e+02   -2.24479e+02    6.20583e+00    6.01847e-06


DD  step 38034999  vol min/aver 0.713  load imb.: force  2.9%  pme mesh/force 0.551
           Step           Time
       38035000    76070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40047e+04    1.22616e+05    8.26975e+04    7.49237e+03   -2.32916e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53582e+04    7.32608e+05    1.13814e+06   -7.82291e+04   -9.43490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28391e+04   -7.32066e+06    1.50336e+06   -5.81729e+06    7.13149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10045e+02   -2.24850e+02   -1.09978e+01    5.97328e-06


DD  step 38039999  vol min/aver 0.717  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       38040000    76080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36392e+04    1.23972e+05    8.23987e+04    7.55590e+03   -2.32521e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57986e+04    7.32246e+05    1.13583e+06   -7.81156e+04   -9.42460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28425e+04   -7.31169e+06    1.50347e+06   -5.80822e+06    7.13324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10067e+02   -2.24199e+02    1.67595e+00    5.97646e-06


DD  step 38044999  vol min/aver 0.712  load imb.: force  2.0%  pme mesh/force 0.552
           Step           Time
       38045000    76090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38845e+04    1.23394e+05    8.24438e+04    7.28809e+03   -2.30718e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55894e+04    7.32799e+05    1.13547e+06   -7.81880e+04   -9.42595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31172e+04   -7.31322e+06    1.50315e+06   -5.81007e+06    7.13491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10001e+02   -2.24614e+02    6.04317e+00    6.02657e-06


DD  step 38049999  vol min/aver 0.720  load imb.: force  3.6%  pme mesh/force 0.559
           Step           Time
       38050000    76100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37416e+04    1.23485e+05    8.21091e+04    7.50790e+03   -2.31160e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59901e+04    7.32887e+05    1.13804e+06   -7.82697e+04   -9.43332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27158e+04   -7.31823e+06    1.50472e+06   -5.81351e+06    7.13662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10325e+02   -2.25083e+02    5.61064e+01    5.95533e-06


DD  step 38054999  vol min/aver 0.720  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       38055000    76110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32745e+04    1.24116e+05    8.29334e+04    7.38822e+03   -2.32397e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59138e+04    7.32322e+05    1.13543e+06   -7.82108e+04   -9.43044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28300e+04   -7.31768e+06    1.50267e+06   -5.81501e+06    7.13835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09902e+02   -2.24745e+02   -3.55621e+01    6.00151e-06


DD  step 38059999  vol min/aver 0.723  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       38060000    76120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36181e+04    1.23399e+05    8.22271e+04    7.39339e+03   -2.29416e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57215e+04    7.32078e+05    1.14139e+06   -7.82159e+04   -9.43684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29030e+04   -7.31926e+06    1.50493e+06   -5.81434e+06    7.14000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10367e+02   -2.24774e+02    3.03501e+01    5.94314e-06


DD  step 38064999  vol min/aver 0.705  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       38065000    76130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36170e+04    1.23569e+05    8.24952e+04    7.50759e+03   -2.34670e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56233e+04    7.32487e+05    1.14031e+06   -7.81857e+04   -9.43581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27208e+04   -7.31913e+06    1.50317e+06   -5.81596e+06    7.14160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10005e+02   -2.24601e+02    3.44841e+01    6.04647e-06


DD  step 38069999  vol min/aver 0.715  load imb.: force  3.5%  pme mesh/force 0.583
           Step           Time
       38070000    76140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42767e+04    1.23051e+05    8.24455e+04    7.42668e+03   -2.33062e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.61488e+04    7.32189e+05    1.13431e+06   -7.80772e+04   -9.42331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31619e+04   -7.31168e+06    1.50594e+06   -5.80574e+06    7.14333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10577e+02   -2.23979e+02    1.53836e+01    5.98185e-06


DD  step 38074999  vol min/aver 0.707  load imb.: force  3.2%  pme mesh/force 0.555
           Step           Time
       38075000    76150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28219e+04    1.22796e+05    8.21984e+04    7.48611e+03   -2.34431e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58574e+04    7.33801e+05    1.13651e+06   -7.82936e+04   -9.43473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25905e+04   -7.32241e+06    1.50610e+06   -5.81630e+06    7.14496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10610e+02   -2.25221e+02    4.88167e+01    6.05546e-06


DD  step 38079999  vol min/aver 0.727  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       38080000    76160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37621e+04    1.23851e+05    8.21631e+04    7.40624e+03   -2.32846e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58936e+04    7.32999e+05    1.13450e+06   -7.82410e+04   -9.42597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28818e+04   -7.31404e+06    1.50401e+06   -5.81003e+06    7.14672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10179e+02   -2.24919e+02    5.73562e+01    5.98689e-06


DD  step 38084999  vol min/aver 0.697  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       38085000    76170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.25836e+04    1.21939e+05    8.19447e+04    7.24752e+03   -2.37392e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.62416e+04    7.34571e+05    1.13478e+06   -7.81931e+04   -9.43274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30871e+04   -7.32228e+06    1.49900e+06   -5.82328e+06    7.14829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09145e+02   -2.24644e+02   -1.08393e+01    6.01401e-06


DD  step 38089999  vol min/aver 0.729  load imb.: force  2.4%  pme mesh/force 0.550
           Step           Time
       38090000    76180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36167e+04    1.23224e+05    8.24726e+04    7.30306e+03   -2.33640e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57011e+04    7.33368e+05    1.13612e+06   -7.82000e+04   -9.43197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27699e+04   -7.31895e+06    1.50346e+06   -5.81549e+06    7.15009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10064e+02   -2.24683e+02    1.02483e+01    5.99774e-06


DD  step 38094999  vol min/aver 0.727  load imb.: force  4.6%  pme mesh/force 0.570
           Step           Time
       38095000    76190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37594e+04    1.23116e+05    8.25601e+04    7.28643e+03   -2.32498e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58173e+04    7.32858e+05    1.13430e+06   -7.82079e+04   -9.42656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28153e+04   -7.31550e+06    1.50447e+06   -5.81103e+06    7.15176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10274e+02   -2.24728e+02   -4.31250e+00    5.94969e-06


DD  step 38099999  vol min/aver 0.719  load imb.: force  3.4%  pme mesh/force 0.571
           Step           Time
       38100000    76200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36732e+04    1.23351e+05    8.33011e+04    7.37354e+03   -2.31722e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58481e+04    7.33245e+05    1.13402e+06   -7.82461e+04   -9.42951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24654e+04   -7.31765e+06    1.50451e+06   -5.81314e+06    7.15346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10281e+02   -2.24948e+02   -8.61789e+00    5.91999e-06


DD  step 38104999  vol min/aver 0.721  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       38105000    76210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36404e+04    1.24209e+05    8.25186e+04    7.31576e+03   -2.33763e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56188e+04    7.32649e+05    1.13881e+06   -7.81971e+04   -9.43319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30657e+04   -7.31694e+06    1.50513e+06   -5.81180e+06    7.15510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10410e+02   -2.24666e+02    3.12057e+01    6.03558e-06


DD  step 38109999  vol min/aver 0.732  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       38110000    76220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33560e+04    1.23920e+05    8.21863e+04    7.34978e+03   -2.32630e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57631e+04    7.33100e+05    1.13631e+06   -7.81132e+04   -9.43143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29801e+04   -7.31784e+06    1.50573e+06   -5.81211e+06    7.15677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10533e+02   -2.24185e+02   -1.86815e+01    6.06117e-06


DD  step 38114999  vol min/aver 0.738  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       38115000    76230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32633e+04    1.24028e+05    8.24965e+04    7.42153e+03   -2.34187e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57764e+04    7.33090e+05    1.13691e+06   -7.81011e+04   -9.42834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28268e+04   -7.31405e+06    1.50420e+06   -5.80985e+06    7.15848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10218e+02   -2.24116e+02    6.36339e+01    5.98846e-06


DD  step 38119999  vol min/aver 0.719  load imb.: force  3.2%  pme mesh/force 0.554
           Step           Time
       38120000    76240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31267e+04    1.23912e+05    8.22774e+04    7.45579e+03   -2.32854e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57645e+04    7.33443e+05    1.14156e+06   -7.82082e+04   -9.43666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32195e+04   -7.31739e+06    1.50636e+06   -5.81102e+06    7.16015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10664e+02   -2.24730e+02    6.24099e+01    5.98160e-06


DD  step 38124999  vol min/aver 0.719  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       38125000    76250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33832e+04    1.24036e+05    8.21506e+04    7.63999e+03   -2.32706e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60304e+04    7.33977e+05    1.13568e+06   -7.82285e+04   -9.42728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28876e+04   -7.31300e+06    1.50630e+06   -5.80670e+06    7.16186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10651e+02   -2.24847e+02    2.79291e+01    5.95666e-06


DD  step 38129999  vol min/aver 0.732  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       38130000    76260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41741e+04    1.23301e+05    8.20222e+04    7.33481e+03   -2.32996e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56554e+04    7.33916e+05    1.14029e+06   -7.81193e+04   -9.43372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29438e+04   -7.31550e+06    1.50487e+06   -5.81064e+06    7.16353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10355e+02   -2.24220e+02    1.60230e+01    5.94481e-06


DD  step 38134999  vol min/aver 0.737  load imb.: force  2.2%  pme mesh/force 0.551
           Step           Time
       38135000    76270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41019e+04    1.23378e+05    8.27823e+04    7.28821e+03   -2.37107e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56829e+04    7.33521e+05    1.13605e+06   -7.80845e+04   -9.42350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28890e+04   -7.30960e+06    1.50568e+06   -5.80392e+06    7.16523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10523e+02   -2.24021e+02   -8.49843e+00    5.97293e-06


DD  step 38139999  vol min/aver 0.723  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       38140000    76280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35351e+04    1.23165e+05    8.24392e+04    7.28485e+03   -2.35428e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57261e+04    7.33338e+05    1.12862e+06   -7.81853e+04   -9.41858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29708e+04   -7.31323e+06    1.50220e+06   -5.81103e+06    7.16693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09804e+02   -2.24599e+02   -7.64540e+01    6.05492e-06


DD  step 38144999  vol min/aver 0.736  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       38145000    76290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35368e+04    1.23413e+05    8.27301e+04    7.25031e+03   -2.34888e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59972e+04    7.34503e+05    1.13436e+06   -7.82595e+04   -9.43177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31231e+04   -7.31861e+06    1.50396e+06   -5.81465e+06    7.16873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10169e+02   -2.25025e+02   -3.15378e+01    6.02749e-06


DD  step 38149999  vol min/aver 0.746  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       38150000    76300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33886e+04    1.23563e+05    8.27170e+04    7.30922e+03   -2.32965e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59736e+04    7.32601e+05    1.13398e+06   -7.81982e+04   -9.42307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30206e+04   -7.31201e+06    1.50257e+06   -5.80944e+06    7.17033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09881e+02   -2.24673e+02    1.91365e+01    6.00065e-06


DD  step 38154999  vol min/aver 0.723  load imb.: force  3.0%  pme mesh/force 0.556
           Step           Time
       38155000    76310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42274e+04    1.23412e+05    8.28516e+04    7.29401e+03   -2.31390e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58900e+04    7.32574e+05    1.13096e+06   -7.82041e+04   -9.42310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32351e+04   -7.31400e+06    1.50061e+06   -5.81339e+06    7.17204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09476e+02   -2.24707e+02   -1.09445e+01    5.99100e-06


DD  step 38159999  vol min/aver 0.736  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       38160000    76320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29837e+04    1.22472e+05    8.27336e+04    7.39781e+03   -2.33797e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60006e+04    7.33005e+05    1.13566e+06   -7.82295e+04   -9.43333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26286e+04   -7.32206e+06    1.50527e+06   -5.81679e+06    7.17363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10438e+02   -2.24853e+02    3.49054e+00    6.05739e-06

Writing checkpoint, step 38164800 at Mon Jan 16 18:47:32 2023



DD  step 38164999  vol min/aver 0.741  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       38165000    76330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34521e+04    1.23229e+05    8.24958e+04    7.45231e+03   -2.34638e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58385e+04    7.32374e+05    1.13455e+06   -7.82463e+04   -9.42815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29688e+04   -7.31750e+06    1.50568e+06   -5.81182e+06    7.17523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10523e+02   -2.24949e+02    1.15594e+01    6.01369e-06


DD  step 38169999  vol min/aver 0.724  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       38170000    76340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33349e+04    1.23464e+05    8.24864e+04    7.49674e+03   -2.34309e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59112e+04    7.33181e+05    1.13615e+06   -7.82936e+04   -9.43195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30695e+04   -7.31858e+06    1.50304e+06   -5.81554e+06    7.17714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09979e+02   -2.25221e+02    4.89734e+01    5.97443e-06


DD  step 38174999  vol min/aver 0.732  load imb.: force  4.1%  pme mesh/force 0.583
           Step           Time
       38175000    76350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29696e+04    1.23038e+05    8.25260e+04    7.32972e+03   -2.31052e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57105e+04    7.34438e+05    1.13640e+06   -7.82325e+04   -9.43925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28792e+04   -7.32529e+06    1.50329e+06   -5.82201e+06    7.17872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10029e+02   -2.24870e+02   -2.84696e+01    5.99246e-06


DD  step 38179999  vol min/aver 0.719  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       38180000    76360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34756e+04    1.22608e+05    8.24227e+04    7.13072e+03   -2.32779e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55801e+04    7.34566e+05    1.13764e+06   -7.80640e+04   -9.42872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33313e+04   -7.31331e+06    1.50177e+06   -5.81154e+06    7.18044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09716e+02   -2.23903e+02   -3.25498e+01    6.02107e-06


DD  step 38184999  vol min/aver 0.717  load imb.: force  2.7%  pme mesh/force 0.550
           Step           Time
       38185000    76370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39177e+04    1.24282e+05    8.26810e+04    7.24020e+03   -2.32334e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57117e+04    7.32521e+05    1.13464e+06   -7.81592e+04   -9.42650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33674e+04   -7.31352e+06    1.50362e+06   -5.80990e+06    7.18215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10097e+02   -2.24449e+02   -3.77779e+01    6.04370e-06


DD  step 38189999  vol min/aver 0.735  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       38190000    76380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31387e+04    1.23497e+05    8.22376e+04    7.38278e+03   -2.30317e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59489e+04    7.34727e+05    1.13561e+06   -7.82074e+04   -9.42892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26790e+04   -7.31493e+06    1.50372e+06   -5.81122e+06    7.18385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10118e+02   -2.24725e+02    3.00558e+01    5.94592e-06


DD  step 38194999  vol min/aver 0.731  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       38195000    76390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35682e+04    1.22381e+05    8.24078e+04    7.45026e+03   -2.31681e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57120e+04    7.33129e+05    1.14053e+06   -7.82443e+04   -9.43644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29689e+04   -7.31970e+06    1.50238e+06   -5.81732e+06    7.18557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09842e+02   -2.24938e+02    2.21602e+01    5.98868e-06


DD  step 38199999  vol min/aver 0.717  load imb.: force  3.0%  pme mesh/force 0.571
           Step           Time
       38200000    76400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30280e+04    1.23539e+05    8.20113e+04    7.31939e+03   -2.32696e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58105e+04    7.33972e+05    1.14002e+06   -7.82056e+04   -9.43986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28156e+04   -7.32282e+06    1.50157e+06   -5.82125e+06    7.18719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09675e+02   -2.24715e+02    4.59029e+01    6.00233e-06


DD  step 38204999  vol min/aver 0.724  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       38205000    76410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31849e+04    1.22989e+05    8.24203e+04    7.78848e+03   -2.33182e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58408e+04    7.33485e+05    1.13297e+06   -7.81793e+04   -9.42467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31008e+04   -7.31439e+06    1.50166e+06   -5.81273e+06    7.18887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09693e+02   -2.24565e+02   -1.30057e+01    6.02246e-06


DD  step 38209999  vol min/aver 0.731  load imb.: force  2.2%  pme mesh/force 0.545
           Step           Time
       38210000    76420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32820e+04    1.23066e+05    8.21962e+04    7.35991e+03   -2.31018e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59738e+04    7.33978e+05    1.13885e+06   -7.82791e+04   -9.43250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28749e+04   -7.31630e+06    1.49838e+06   -5.81792e+06    7.19061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09017e+02   -2.25137e+02    4.51738e+01    5.95555e-06


DD  step 38214999  vol min/aver 0.739  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       38215000    76430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30374e+04    1.23156e+05    8.22818e+04    7.38405e+03   -2.30718e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56834e+04    7.34125e+05    1.13102e+06   -7.81524e+04   -9.42594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25996e+04   -7.31788e+06    1.50010e+06   -5.81778e+06    7.19228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09372e+02   -2.24410e+02   -4.16673e+01    6.00946e-06


DD  step 38219999  vol min/aver 0.739  load imb.: force  2.6%  pme mesh/force 0.548
           Step           Time
       38220000    76440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34553e+04    1.23525e+05    8.19906e+04    7.17156e+03   -2.29900e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55706e+04    7.33911e+05    1.13904e+06   -7.81441e+04   -9.43671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28308e+04   -7.32034e+06    1.50562e+06   -5.81472e+06    7.19399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10510e+02   -2.24363e+02    7.19724e+00    6.02825e-06


DD  step 38224999  vol min/aver 0.729  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       38225000    76450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33219e+04    1.23316e+05    8.23354e+04    7.59370e+03   -2.31874e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54409e+04    7.33491e+05    1.13665e+06   -7.81891e+04   -9.43082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33633e+04   -7.31668e+06    1.50130e+06   -5.81538e+06    7.19561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09620e+02   -2.24621e+02   -4.37716e+01    6.02649e-06


DD  step 38229999  vol min/aver 0.734  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       38230000    76460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39073e+04    1.22589e+05    8.25372e+04    7.23143e+03   -2.29072e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55547e+04    7.31564e+05    1.13468e+06   -7.82189e+04   -9.43279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27756e+04   -7.32308e+06    1.50137e+06   -5.82171e+06    7.19723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09633e+02   -2.24792e+02   -3.68728e+01    6.00593e-06


DD  step 38234999  vol min/aver 0.737  load imb.: force  2.4%  pme mesh/force 0.574
           Step           Time
       38235000    76470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32343e+04    1.23407e+05    8.23677e+04    7.80734e+03   -2.31722e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60176e+04    7.34396e+05    1.13765e+06   -7.82381e+04   -9.43102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32983e+04   -7.31424e+06    1.50179e+06   -5.81245e+06    7.19904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09721e+02   -2.24902e+02    5.70074e+01    6.03113e-06


DD  step 38239999  vol min/aver 0.738  load imb.: force  2.4%  pme mesh/force 0.571
           Step           Time
       38240000    76480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.43207e+04    1.24039e+05    8.21240e+04    7.67914e+03   -2.31972e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58592e+04    7.32421e+05    1.13334e+06   -7.81424e+04   -9.41999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28617e+04   -7.30869e+06    1.50171e+06   -5.80698e+06    7.20069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09704e+02   -2.24353e+02    5.19708e+00    6.03238e-06


DD  step 38244999  vol min/aver 0.742  load imb.: force  2.8%  pme mesh/force 0.551
           Step           Time
       38245000    76490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36921e+04    1.22873e+05    8.18573e+04    7.48400e+03   -2.30757e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54543e+04    7.32488e+05    1.13346e+06   -7.82568e+04   -9.43213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27328e+04   -7.32342e+06    1.50164e+06   -5.82178e+06    7.20223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09689e+02   -2.25009e+02   -3.25860e+01    6.01922e-06


DD  step 38249999  vol min/aver 0.731  load imb.: force  2.2%  pme mesh/force 0.551
           Step           Time
       38250000    76500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33549e+04    1.24180e+05    8.26101e+04    7.52289e+03   -2.34161e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.61086e+04    7.32780e+05    1.13214e+06   -7.81232e+04   -9.42053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35174e+04   -7.30986e+06    1.50708e+06   -5.80277e+06    7.20397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10812e+02   -2.24243e+02    1.28161e+01    5.97906e-06


DD  step 38254999  vol min/aver 0.740  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       38255000    76510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35705e+04    1.23972e+05    8.19059e+04    7.31512e+03   -2.27112e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53890e+04    7.31995e+05    1.13490e+06   -7.82224e+04   -9.42684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32420e+04   -7.31548e+06    1.50337e+06   -5.81211e+06    7.20569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10047e+02   -2.24812e+02   -2.35439e+01    6.02164e-06


DD  step 38259999  vol min/aver 0.734  load imb.: force  2.4%  pme mesh/force 0.582
           Step           Time
       38260000    76520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38283e+04    1.23075e+05    8.22156e+04    7.24853e+03   -2.33153e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56294e+04    7.32233e+05    1.14129e+06   -7.82291e+04   -9.43968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27926e+04   -7.32291e+06    1.50746e+06   -5.81545e+06    7.20719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10890e+02   -2.24851e+02    3.11308e+01    6.02376e-06


DD  step 38264999  vol min/aver 0.738  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       38265000    76530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32176e+04    1.24024e+05    8.22475e+04    7.36073e+03   -2.31121e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58443e+04    7.32858e+05    1.13336e+06   -7.82210e+04   -9.42945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29163e+04   -7.31895e+06    1.50253e+06   -5.81642e+06    7.20906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09873e+02   -2.24804e+02   -3.13398e+01    6.06557e-06


DD  step 38269999  vol min/aver 0.713  load imb.: force  6.0%  pme mesh/force 0.604
           Step           Time
       38270000    76540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39949e+04    1.22178e+05    8.22498e+04    7.57883e+03   -2.34169e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53145e+04    7.33082e+05    1.13345e+06   -7.81399e+04   -9.42803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.36720e+04   -7.31806e+06    1.50219e+06   -5.81587e+06    7.21069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09803e+02   -2.24338e+02   -6.67860e+01    5.98713e-06


DD  step 38274999  vol min/aver 0.732  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       38275000    76550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28410e+04    1.23241e+05    8.25066e+04    7.06995e+03   -2.30240e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60863e+04    7.31857e+05    1.13550e+06   -7.81350e+04   -9.43065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30280e+04   -7.31967e+06    1.50572e+06   -5.81395e+06    7.21230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10531e+02   -2.24311e+02    3.02718e+00    6.04333e-06


DD  step 38279999  vol min/aver 0.717  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       38280000    76560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37554e+04    1.23362e+05    8.26545e+04    7.25742e+03   -2.29772e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54507e+04    7.31383e+05    1.13881e+06   -7.82139e+04   -9.43120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29740e+04   -7.31675e+06    1.50200e+06   -5.81475e+06    7.21419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09764e+02   -2.24763e+02    1.62464e+01    5.94426e-06


DD  step 38284999  vol min/aver 0.715  load imb.: force  2.9%  pme mesh/force 0.552
           Step           Time
       38285000    76570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30920e+04    1.23145e+05    8.24236e+04    7.57785e+03   -2.30427e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56704e+04    7.32581e+05    1.13345e+06   -7.82359e+04   -9.42743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31722e+04   -7.31759e+06    1.50074e+06   -5.81685e+06    7.21579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09504e+02   -2.24889e+02    1.13367e+01    6.01118e-06


DD  step 38289999  vol min/aver 0.741  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       38290000    76580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29879e+04    1.22595e+05    8.20739e+04    7.20728e+03   -2.29869e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55647e+04    7.32750e+05    1.13829e+06   -7.81965e+04   -9.43401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32909e+04   -7.32043e+06    1.50694e+06   -5.81349e+06    7.21740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10783e+02   -2.24663e+02   -3.54476e+01    6.05414e-06


DD  step 38294999  vol min/aver 0.735  load imb.: force  2.4%  pme mesh/force 0.570
           Step           Time
       38295000    76590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32859e+04    1.22274e+05    8.23926e+04    7.16153e+03   -2.31159e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54735e+04    7.32561e+05    1.13815e+06   -7.81997e+04   -9.43236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28657e+04   -7.31951e+06    1.50137e+06   -5.81815e+06    7.21917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09633e+02   -2.24681e+02    4.25758e+00    6.03066e-06


DD  step 38299999  vol min/aver 0.732  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       38300000    76600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37570e+04    1.23474e+05    8.26293e+04    7.48815e+03   -2.30180e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56749e+04    7.32195e+05    1.13187e+06   -7.81495e+04   -9.42094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28593e+04   -7.31216e+06    1.50282e+06   -5.80934e+06    7.22086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09932e+02   -2.24393e+02   -1.14903e+01    6.01520e-06

Writing checkpoint, step 38300450 at Mon Jan 16 19:02:32 2023



DD  step 38304999  vol min/aver 0.727  load imb.: force  3.2%  pme mesh/force 0.556
           Step           Time
       38305000    76610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38293e+04    1.23878e+05    8.21689e+04    7.24999e+03   -2.28847e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56972e+04    7.32488e+05    1.13096e+06   -7.82649e+04   -9.42488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27679e+04   -7.31699e+06    1.50448e+06   -5.81252e+06    7.22266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10275e+02   -2.25056e+02   -1.84401e+01    6.00159e-06


DD  step 38309999  vol min/aver 0.709  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       38310000    76620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31890e+04    1.24208e+05    8.23845e+04    7.46951e+03   -2.33958e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57694e+04    7.31754e+05    1.14038e+06   -7.83148e+04   -9.43556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.23318e+04   -7.31979e+06    1.50047e+06   -5.81932e+06    7.22433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09449e+02   -2.25343e+02    7.81861e+01    5.98392e-06


DD  step 38314999  vol min/aver 0.719  load imb.: force  3.3%  pme mesh/force 0.578
           Step           Time
       38315000    76630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30813e+04    1.23147e+05    8.24380e+04    7.40208e+03   -2.32001e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54918e+04    7.30992e+05    1.13700e+06   -7.81432e+04   -9.42686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28524e+04   -7.31580e+06    1.50235e+06   -5.81345e+06    7.22591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09836e+02   -2.24357e+02   -8.38333e+00    6.06423e-06


DD  step 38319999  vol min/aver 0.719  load imb.: force  4.1%  pme mesh/force 0.574
           Step           Time
       38320000    76640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32401e+04    1.22885e+05    8.26017e+04    7.40714e+03   -2.31104e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57107e+04    7.32318e+05    1.13777e+06   -7.81117e+04   -9.43046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32058e+04   -7.31654e+06    1.50389e+06   -5.81265e+06    7.22763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10153e+02   -2.24177e+02   -5.84949e+00    6.04701e-06


DD  step 38324999  vol min/aver 0.727  load imb.: force  3.1%  pme mesh/force 0.577
           Step           Time
       38325000    76650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33733e+04    1.24126e+05    8.26822e+04    7.40432e+03   -2.33622e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54830e+04    7.30897e+05    1.13875e+06   -7.81874e+04   -9.42903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30984e+04   -7.31476e+06    1.50494e+06   -5.80982e+06    7.22939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10370e+02   -2.24611e+02    3.63991e+01    5.96027e-06


DD  step 38329999  vol min/aver 0.742  load imb.: force  3.9%  pme mesh/force 0.573
           Step           Time
       38330000    76660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34533e+04    1.22722e+05    8.25313e+04    7.39127e+03   -2.31280e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54529e+04    7.32841e+05    1.13311e+06   -7.81260e+04   -9.42409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29071e+04   -7.31494e+06    1.50474e+06   -5.81020e+06    7.23104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10330e+02   -2.24259e+02   -7.11347e+01    6.03831e-06


DD  step 38334999  vol min/aver 0.728  load imb.: force  3.8%  pme mesh/force 0.555
           Step           Time
       38335000    76670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38603e+04    1.23166e+05    8.22751e+04    7.61271e+03   -2.30357e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57688e+04    7.31329e+05    1.13478e+06   -7.81121e+04   -9.42830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29555e+04   -7.31770e+06    1.50349e+06   -5.81421e+06    7.23268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10071e+02   -2.24179e+02   -3.51788e+01    6.02447e-06


DD  step 38339999  vol min/aver 0.731  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       38340000    76680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34809e+04    1.23340e+05    8.23885e+04    7.63189e+03   -2.35991e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54611e+04    7.32790e+05    1.13232e+06   -7.81879e+04   -9.42481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31590e+04   -7.31602e+06    1.50689e+06   -5.80913e+06    7.23442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10772e+02   -2.24613e+02   -4.32829e+01    6.07293e-06


DD  step 38344999  vol min/aver 0.724  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       38345000    76690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27383e+04    1.22992e+05    8.25022e+04    7.43345e+03   -2.31015e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56186e+04    7.34301e+05    1.13591e+06   -7.81982e+04   -9.43366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32094e+04   -7.32025e+06    1.50089e+06   -5.81936e+06    7.23612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09534e+02   -2.24673e+02   -8.37015e+00    6.00913e-06


DD  step 38349999  vol min/aver 0.716  load imb.: force  3.3%  pme mesh/force 0.576
           Step           Time
       38350000    76700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34214e+04    1.22745e+05    8.22456e+04    7.33881e+03   -2.31009e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56492e+04    7.32478e+05    1.13883e+06   -7.82727e+04   -9.43547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29726e+04   -7.32116e+06    1.50047e+06   -5.82070e+06    7.23786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09447e+02   -2.25101e+02    6.01761e-01    5.97796e-06


DD  step 38354999  vol min/aver 0.712  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       38355000    76710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31340e+04    1.22808e+05    8.25207e+04    7.37380e+03   -2.29925e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58706e+04    7.34230e+05    1.13266e+06   -7.81342e+04   -9.42322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33582e+04   -7.31239e+06    1.50675e+06   -5.80565e+06    7.23950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10743e+02   -2.24306e+02   -1.63110e+01    6.01170e-06


DD  step 38359999  vol min/aver 0.725  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       38360000    76720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34985e+04    1.23186e+05    8.21337e+04    7.53635e+03   -2.30910e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58556e+04    7.33408e+05    1.13587e+06   -7.81943e+04   -9.42985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32840e+04   -7.31637e+06    1.50737e+06   -5.80900e+06    7.24133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10871e+02   -2.24650e+02    1.49807e+01    5.98684e-06


DD  step 38364999  vol min/aver 0.715  load imb.: force  2.9%  pme mesh/force 0.552
           Step           Time
       38365000    76730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38294e+04    1.23356e+05    8.25311e+04    7.29970e+03   -2.32722e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54428e+04    7.33285e+05    1.13893e+06   -7.82357e+04   -9.43260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28919e+04   -7.31654e+06    1.50379e+06   -5.81275e+06    7.24301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10133e+02   -2.24888e+02   -8.28110e-01    5.97239e-06


DD  step 38369999  vol min/aver 0.709  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       38370000    76740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33056e+04    1.23361e+05    8.19450e+04    7.44456e+03   -2.32823e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54234e+04    7.33210e+05    1.13706e+06   -7.81525e+04   -9.43032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28193e+04   -7.31719e+06    1.50408e+06   -5.81311e+06    7.24468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10193e+02   -2.24410e+02   -3.07289e+01    5.98326e-06


DD  step 38374999  vol min/aver 0.724  load imb.: force  3.5%  pme mesh/force 0.580
           Step           Time
       38375000    76750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35882e+04    1.22929e+05    8.23709e+04    7.46968e+03   -2.30506e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58042e+04    7.33690e+05    1.13908e+06   -7.82192e+04   -9.43797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30236e+04   -7.32128e+06    1.50673e+06   -5.81455e+06    7.24631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10740e+02   -2.24793e+02    2.13468e+01    6.05076e-06


DD  step 38379999  vol min/aver 0.707  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       38380000    76760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33931e+04    1.23239e+05    8.24847e+04    7.30120e+03   -2.30968e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56475e+04    7.33230e+05    1.13878e+06   -7.82683e+04   -9.42937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32308e+04   -7.31343e+06    1.50382e+06   -5.80960e+06    7.24801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10140e+02   -2.25075e+02    6.10330e+01    5.97779e-06


DD  step 38384999  vol min/aver 0.714  load imb.: force  3.3%  pme mesh/force 0.552
           Step           Time
       38385000    76770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36354e+04    1.23231e+05    8.21305e+04    7.33470e+03   -2.33948e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60711e+04    7.33351e+05    1.13730e+06   -7.81217e+04   -9.43078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29929e+04   -7.31625e+06    1.50925e+06   -5.80700e+06    7.24971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11259e+02   -2.24234e+02    5.68204e+00    5.99940e-06


DD  step 38389999  vol min/aver 0.730  load imb.: force  2.1%  pme mesh/force 0.550
           Step           Time
       38390000    76780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34319e+04    1.23560e+05    8.25616e+04    7.27611e+03   -2.32017e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58511e+04    7.32791e+05    1.13967e+06   -7.82453e+04   -9.43057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29517e+04   -7.31393e+06    1.50408e+06   -5.80985e+06    7.25147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10192e+02   -2.24943e+02    7.23659e+01    6.03117e-06


DD  step 38394999  vol min/aver 0.720  load imb.: force  3.5%  pme mesh/force 0.562
           Step           Time
       38395000    76790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39204e+04    1.23015e+05    8.25448e+04    7.48482e+03   -2.29169e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57503e+04    7.32239e+05    1.13550e+06   -7.80765e+04   -9.42479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31596e+04   -7.31218e+06    1.50158e+06   -5.81060e+06    7.25319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09676e+02   -2.23975e+02   -2.73794e+01    6.02107e-06


DD  step 38399999  vol min/aver 0.710  load imb.: force  3.5%  pme mesh/force 0.572
           Step           Time
       38400000    76800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38417e+04    1.23879e+05    8.22730e+04    7.30137e+03   -2.34420e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58253e+04    7.32882e+05    1.13683e+06   -7.82255e+04   -9.43204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.23513e+04   -7.31852e+06    1.50155e+06   -5.81698e+06    7.25492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09670e+02   -2.24829e+02   -3.60307e+00    6.05545e-06


DD  step 38404999  vol min/aver 0.723  load imb.: force  2.4%  pme mesh/force 0.546
           Step           Time
       38405000    76810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.44236e+04    1.22958e+05    8.23098e+04    7.37872e+03   -2.32594e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54627e+04    7.32834e+05    1.13469e+06   -7.81395e+04   -9.42389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26514e+04   -7.31258e+06    1.50558e+06   -5.80700e+06    7.25652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10502e+02   -2.24336e+02   -2.30661e+01    6.08529e-06


DD  step 38409999  vol min/aver 0.725  load imb.: force  3.5%  pme mesh/force 0.573
           Step           Time
       38410000    76820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37208e+04    1.23275e+05    8.21882e+04    7.31575e+03   -2.34205e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56609e+04    7.33167e+05    1.14176e+06   -7.82071e+04   -9.44009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28179e+04   -7.32181e+06    1.50186e+06   -5.81995e+06    7.25828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09735e+02   -2.24724e+02    4.81280e+01    5.99699e-06


DD  step 38414999  vol min/aver 0.728  load imb.: force  2.2%  pme mesh/force 0.556
           Step           Time
       38415000    76830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31442e+04    1.22409e+05    8.21387e+04    7.47681e+03   -2.29160e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59319e+04    7.34118e+05    1.13615e+06   -7.82395e+04   -9.43475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27058e+04   -7.32183e+06    1.49756e+06   -5.82427e+06    7.25990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08849e+02   -2.24910e+02    3.31423e+01    5.97344e-06


DD  step 38419999  vol min/aver 0.727  load imb.: force  3.4%  pme mesh/force 0.582
           Step           Time
       38420000    76840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39027e+04    1.23730e+05    8.18483e+04    7.16256e+03   -2.30226e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55678e+04    7.32538e+05    1.13214e+06   -7.82370e+04   -9.42317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30568e+04   -7.31448e+06    1.50289e+06   -5.81159e+06    7.26168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09947e+02   -2.24896e+02   -3.79155e+01    5.99688e-06


DD  step 38424999  vol min/aver 0.725  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       38425000    76850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41085e+04    1.23175e+05    8.24464e+04    7.42893e+03   -2.31396e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55973e+04    7.33332e+05    1.13224e+06   -7.82036e+04   -9.42610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30791e+04   -7.31604e+06    1.50411e+06   -5.81193e+06    7.26339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10198e+02   -2.24704e+02   -3.39695e+01    5.99624e-06


DD  step 38429999  vol min/aver 0.733  load imb.: force  4.0%  pme mesh/force 0.611
           Step           Time
       38430000    76860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30228e+04    1.23460e+05    8.20190e+04    7.26096e+03   -2.32713e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54496e+04    7.32766e+05    1.13495e+06   -7.81697e+04   -9.43236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28496e+04   -7.32203e+06    1.50139e+06   -5.82064e+06    7.26513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09637e+02   -2.24510e+02   -3.91530e+01    6.00961e-06


DD  step 38434999  vol min/aver 0.719  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       38435000    76870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32669e+04    1.23308e+05    8.24429e+04    7.33023e+03   -2.31902e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56623e+04    7.33572e+05    1.13628e+06   -7.81538e+04   -9.43184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31347e+04   -7.31819e+06    1.50532e+06   -5.81287e+06    7.26672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10448e+02   -2.24418e+02   -2.42189e+00    6.00796e-06

Writing checkpoint, step 38436200 at Mon Jan 16 19:17:32 2023



DD  step 38439999  vol min/aver 0.725  load imb.: force  2.2%  pme mesh/force 0.550
           Step           Time
       38440000    76880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39698e+04    1.23460e+05    8.25594e+04    7.39839e+03   -2.30465e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59216e+04    7.33159e+05    1.13354e+06   -7.81341e+04   -9.42325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29077e+04   -7.31151e+06    1.50625e+06   -5.80527e+06    7.26835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10639e+02   -2.24305e+02   -5.48685e+00    6.06512e-06


DD  step 38444999  vol min/aver 0.723  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       38445000    76890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35281e+04    1.22878e+05    8.19610e+04    7.16275e+03   -2.29927e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56544e+04    7.32871e+05    1.13355e+06   -7.82093e+04   -9.43255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24177e+04   -7.32373e+06    1.50094e+06   -5.82279e+06    7.27004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09546e+02   -2.24737e+02   -4.78694e+01    5.97983e-06


DD  step 38449999  vol min/aver 0.716  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       38450000    76900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30221e+04    1.22883e+05    8.26776e+04    7.37648e+03   -2.32740e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56896e+04    7.33690e+05    1.13375e+06   -7.82118e+04   -9.42770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28218e+04   -7.31727e+06    1.50072e+06   -5.81655e+06    7.27175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09499e+02   -2.24751e+02   -1.85280e+01    5.96095e-06


DD  step 38454999  vol min/aver 0.731  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       38455000    76910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31434e+04    1.23462e+05    8.22954e+04    7.46830e+03   -2.32235e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57858e+04    7.32551e+05    1.13532e+06   -7.81165e+04   -9.42624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28580e+04   -7.31469e+06    1.50448e+06   -5.81021e+06    7.27336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10276e+02   -2.24204e+02   -3.09017e+01    5.91550e-06


DD  step 38459999  vol min/aver 0.731  load imb.: force  4.4%  pme mesh/force 0.583
           Step           Time
       38460000    76920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34339e+04    1.22893e+05    8.24674e+04    7.42840e+03   -2.32445e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54740e+04    7.32389e+05    1.13533e+06   -7.82069e+04   -9.42840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32691e+04   -7.31717e+06    1.50193e+06   -5.81524e+06    7.27511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09749e+02   -2.24723e+02   -1.26662e+01    6.00816e-06


DD  step 38464999  vol min/aver 0.727  load imb.: force  3.4%  pme mesh/force 0.561
           Step           Time
       38465000    76930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38003e+04    1.23798e+05    8.21847e+04    7.25034e+03   -2.31244e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55153e+04    7.32933e+05    1.13647e+06   -7.82128e+04   -9.42992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29495e+04   -7.31635e+06    1.50443e+06   -5.81192e+06    7.27687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10264e+02   -2.24757e+02   -6.59560e+00    5.94858e-06


DD  step 38469999  vol min/aver 0.717  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       38470000    76940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33475e+04    1.21900e+05    8.20898e+04    7.43005e+03   -2.28382e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57431e+04    7.33414e+05    1.13499e+06   -7.81980e+04   -9.42513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28111e+04   -7.31444e+06    1.50275e+06   -5.81169e+06    7.27841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09918e+02   -2.24672e+02    9.08430e+00    6.02606e-06


DD  step 38474999  vol min/aver 0.719  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       38475000    76950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34864e+04    1.23026e+05    8.27569e+04    7.36781e+03   -2.32838e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.62928e+04    7.32365e+05    1.13515e+06   -7.81993e+04   -9.43036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30113e+04   -7.31839e+06    1.50210e+06   -5.81629e+06    7.28022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09784e+02   -2.24679e+02    2.58776e+01    6.01202e-06


DD  step 38479999  vol min/aver 0.721  load imb.: force  2.9%  pme mesh/force 0.550
           Step           Time
       38480000    76960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32319e+04    1.23804e+05    8.17099e+04    7.45742e+03   -2.30056e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56914e+04    7.33185e+05    1.13669e+06   -7.81707e+04   -9.43343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31999e+04   -7.31964e+06    1.50322e+06   -5.81642e+06    7.28194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10015e+02   -2.24515e+02    8.63277e+00    5.98623e-06


DD  step 38484999  vol min/aver 0.734  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       38485000    76970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35606e+04    1.23846e+05    8.22077e+04    7.38012e+03   -2.33070e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57019e+04    7.33165e+05    1.13595e+06   -7.82180e+04   -9.43063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31096e+04   -7.31724e+06    1.50096e+06   -5.81628e+06    7.28368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09549e+02   -2.24787e+02    5.76730e+00    5.95876e-06


DD  step 38489999  vol min/aver 0.719  load imb.: force  3.1%  pme mesh/force 0.571
           Step           Time
       38490000    76980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37485e+04    1.23197e+05    8.22260e+04    7.24766e+03   -2.33122e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53662e+04    7.32324e+05    1.13434e+06   -7.81829e+04   -9.43108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30167e+04   -7.32111e+06    1.50193e+06   -5.81918e+06    7.28530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09748e+02   -2.24585e+02   -6.42810e+01    6.02337e-06


DD  step 38494999  vol min/aver 0.726  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       38495000    76990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36890e+04    1.22998e+05    8.25322e+04    7.43016e+03   -2.29191e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57294e+04    7.33391e+05    1.13166e+06   -7.80757e+04   -9.42558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35659e+04   -7.31557e+06    1.50393e+06   -5.81165e+06    7.28700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10161e+02   -2.23970e+02   -7.33230e+01    6.01680e-06


DD  step 38499999  vol min/aver 0.733  load imb.: force  1.9%  pme mesh/force 0.550
           Step           Time
       38500000    77000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34253e+04    1.24865e+05    8.26212e+04    7.31795e+03   -2.32032e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58689e+04    7.31718e+05    1.13553e+06   -7.82620e+04   -9.43006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25521e+04   -7.31762e+06    1.50530e+06   -5.81232e+06    7.28872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10444e+02   -2.25039e+02    4.18468e+01    5.93510e-06


DD  step 38504999  vol min/aver 0.720  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       38505000    77010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36553e+04    1.23776e+05    8.25663e+04    7.49671e+03   -2.30108e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55326e+04    7.32085e+05    1.13663e+06   -7.81545e+04   -9.43123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32965e+04   -7.31736e+06    1.50567e+06   -5.81168e+06    7.29038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10521e+02   -2.24422e+02   -2.51259e+01    6.00265e-06


DD  step 38509999  vol min/aver 0.728  load imb.: force  3.1%  pme mesh/force 0.573
           Step           Time
       38510000    77020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37908e+04    1.22941e+05    8.19907e+04    7.46659e+03   -2.31429e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56500e+04    7.32433e+05    1.13810e+06   -7.82115e+04   -9.43320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30835e+04   -7.31910e+06    1.50471e+06   -5.81439e+06    7.29200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10323e+02   -2.24749e+02    2.68403e+01    6.01330e-06


DD  step 38514999  vol min/aver 0.720  load imb.: force  2.8%  pme mesh/force 0.582
           Step           Time
       38515000    77030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35266e+04    1.23482e+05    8.21663e+04    7.28759e+03   -2.32081e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57457e+04    7.33601e+05    1.13597e+06   -7.82259e+04   -9.43496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29983e+04   -7.32162e+06    1.50346e+06   -5.81816e+06    7.29370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10064e+02   -2.24832e+02    3.78016e+01    6.03414e-06


DD  step 38519999  vol min/aver 0.742  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       38520000    77040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29470e+04    1.23099e+05    8.21217e+04    7.35296e+03   -2.30867e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57953e+04    7.33328e+05    1.14168e+06   -7.82679e+04   -9.44150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29883e+04   -7.32355e+06    1.49959e+06   -5.82396e+06    7.29548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09267e+02   -2.25073e+02    8.76474e+01    5.99016e-06


DD  step 38524999  vol min/aver 0.726  load imb.: force  2.4%  pme mesh/force 0.550
           Step           Time
       38525000    77050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35698e+04    1.22201e+05    8.23436e+04    7.24477e+03   -2.33920e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54319e+04    7.34327e+05    1.13692e+06   -7.83186e+04   -9.43571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25353e+04   -7.32285e+06    1.50184e+06   -5.82101e+06    7.29707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09731e+02   -2.25365e+02    6.95496e+00    6.01152e-06


DD  step 38529999  vol min/aver 0.730  load imb.: force  2.7%  pme mesh/force 0.549
           Step           Time
       38530000    77060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36504e+04    1.23232e+05    8.26055e+04    7.42773e+03   -2.32907e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57261e+04    7.33427e+05    1.13007e+06   -7.82431e+04   -9.42601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32754e+04   -7.31813e+06    1.50473e+06   -5.81341e+06    7.29885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10326e+02   -2.24931e+02   -4.86235e+01    6.05305e-06


DD  step 38534999  vol min/aver 0.721  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       38535000    77070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40534e+04    1.23715e+05    8.19689e+04    7.51205e+03   -2.32104e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51996e+04    7.33441e+05    1.13764e+06   -7.82862e+04   -9.43097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30951e+04   -7.31584e+06    1.50585e+06   -5.80998e+06    7.30058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10559e+02   -2.25178e+02    4.29061e+01    5.94669e-06


DD  step 38539999  vol min/aver 0.720  load imb.: force  2.6%  pme mesh/force 0.551
           Step           Time
       38540000    77080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31927e+04    1.22578e+05    8.23781e+04    7.37215e+03   -2.30292e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57280e+04    7.33814e+05    1.13900e+06   -7.82622e+04   -9.43429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30641e+04   -7.31845e+06    1.50172e+06   -5.81673e+06    7.30228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09706e+02   -2.25040e+02    5.88198e+01    5.95682e-06


DD  step 38544999  vol min/aver 0.724  load imb.: force  3.2%  pme mesh/force 0.554
           Step           Time
       38545000    77090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39471e+04    1.22581e+05    8.23907e+04    7.64183e+03   -2.36142e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54941e+04    7.32892e+05    1.13683e+06   -7.82848e+04   -9.42827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30023e+04   -7.31539e+06    1.50489e+06   -5.81049e+06    7.30386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10361e+02   -2.25170e+02    2.38322e+00    5.93232e-06


DD  step 38549999  vol min/aver 0.724  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       38550000    77100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35187e+04    1.23558e+05    8.31731e+04    7.32469e+03   -2.33247e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56690e+04    7.32910e+05    1.12945e+06   -7.80484e+04   -9.41931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34295e+04   -7.31165e+06    1.50332e+06   -5.80834e+06    7.30549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10036e+02   -2.23814e+02   -6.60971e+01    5.96052e-06


DD  step 38554999  vol min/aver 0.740  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       38555000    77110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33739e+04    1.23669e+05    8.19255e+04    7.54725e+03   -2.30045e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57889e+04    7.32858e+05    1.13814e+06   -7.82301e+04   -9.43350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32089e+04   -7.31822e+06    1.50176e+06   -5.81646e+06    7.30729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09715e+02   -2.24856e+02    6.58274e+01    5.90176e-06


DD  step 38559999  vol min/aver 0.726  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       38560000    77120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37708e+04    1.24140e+05    8.26566e+04    7.33440e+03   -2.30748e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54155e+04    7.32611e+05    1.13591e+06   -7.81685e+04   -9.42563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31458e+04   -7.31189e+06    1.50234e+06   -5.80955e+06    7.30892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09834e+02   -2.24503e+02   -8.95540e+00    5.95227e-06


DD  step 38564999  vol min/aver 0.715  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       38565000    77130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34017e+04    1.23364e+05    8.27531e+04    7.30706e+03   -2.34698e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53940e+04    7.32605e+05    1.13642e+06   -7.81172e+04   -9.42806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32431e+04   -7.31516e+06    1.50169e+06   -5.81348e+06    7.31054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09699e+02   -2.24208e+02   -1.58136e+01    5.99340e-06


DD  step 38569999  vol min/aver 0.688  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       38570000    77140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35499e+04    1.22317e+05    8.23504e+04    7.33622e+03   -2.30792e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56736e+04    7.34960e+05    1.13667e+06   -7.81416e+04   -9.43053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32107e+04   -7.31568e+06    1.50513e+06   -5.81055e+06    7.31224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10410e+02   -2.24348e+02   -8.27988e-01    5.98511e-06

Writing checkpoint, step 38572000 at Mon Jan 16 19:32:32 2023



DD  step 38574999  vol min/aver 0.716  load imb.: force  2.4%  pme mesh/force 0.548
           Step           Time
       38575000    77150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29322e+04    1.23578e+05    8.26941e+04    7.44889e+03   -2.30278e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56282e+04    7.33492e+05    1.13797e+06   -7.82136e+04   -9.43125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31689e+04   -7.31558e+06    1.49905e+06   -5.81653e+06    7.31403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09155e+02   -2.24761e+02   -7.49794e+00    5.96028e-06


DD  step 38579999  vol min/aver 0.718  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       38580000    77160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31107e+04    1.24146e+05    8.21016e+04    7.39932e+03   -2.30111e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54443e+04    7.33589e+05    1.13333e+06   -7.80293e+04   -9.42721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29985e+04   -7.31613e+06    1.50130e+06   -5.81483e+06    7.31574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09619e+02   -2.23705e+02   -7.46131e+01    6.07070e-06


DD  step 38584999  vol min/aver 0.721  load imb.: force  3.2%  pme mesh/force 0.580
           Step           Time
       38585000    77170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32554e+04    1.23459e+05    8.30175e+04    7.56383e+03   -2.34480e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57050e+04    7.32308e+05    1.13598e+06   -7.82516e+04   -9.43494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26999e+04   -7.32264e+06    1.50178e+06   -5.82086e+06    7.31739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09718e+02   -2.24979e+02   -4.25291e+01    5.97103e-06


DD  step 38589999  vol min/aver 0.719  load imb.: force  2.6%  pme mesh/force 0.549
           Step           Time
       38590000    77180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36747e+04    1.22988e+05    8.27347e+04    7.23278e+03   -2.31030e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55691e+04    7.32940e+05    1.13742e+06   -7.81706e+04   -9.43290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31040e+04   -7.31850e+06    1.50193e+06   -5.81658e+06    7.31907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09749e+02   -2.24514e+02   -2.75159e+01    5.96081e-06


DD  step 38594999  vol min/aver 0.729  load imb.: force  2.5%  pme mesh/force 0.544
           Step           Time
       38595000    77190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31302e+04    1.23267e+05    8.16241e+04    7.44837e+03   -2.29786e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54127e+04    7.31982e+05    1.13159e+06   -7.81992e+04   -9.42712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31298e+04   -7.32072e+06    1.50356e+06   -5.81717e+06    7.32073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10085e+02   -2.24679e+02   -5.58369e+01    5.97437e-06


DD  step 38599999  vol min/aver 0.727  load imb.: force  1.9%  pme mesh/force 0.553
           Step           Time
       38600000    77200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34601e+04    1.22331e+05    8.23137e+04    7.47263e+03   -2.33324e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55238e+04    7.33177e+05    1.13447e+06   -7.82548e+04   -9.42816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32685e+04   -7.31773e+06    1.50244e+06   -5.81529e+06    7.32250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09855e+02   -2.24998e+02   -1.69548e+00    5.92935e-06


DD  step 38604999  vol min/aver 0.714  load imb.: force  2.6%  pme mesh/force 0.547
           Step           Time
       38605000    77210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27949e+04    1.22909e+05    8.22702e+04    7.27583e+03   -2.29988e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56012e+04    7.33341e+05    1.13163e+06   -7.80714e+04   -9.42601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30543e+04   -7.31820e+06    1.50331e+06   -5.81489e+06    7.32404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10034e+02   -2.23946e+02   -5.37701e+01    5.97868e-06


DD  step 38609999  vol min/aver 0.702  load imb.: force  2.7%  pme mesh/force 0.546
           Step           Time
       38610000    77220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39706e+04    1.23401e+05    8.26723e+04    7.41244e+03   -2.31654e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54805e+04    7.33168e+05    1.13672e+06   -7.81375e+04   -9.42809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30397e+04   -7.31353e+06    1.50452e+06   -5.80901e+06    7.32582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10283e+02   -2.24325e+02   -8.00174e+00    6.00343e-06


DD  step 38614999  vol min/aver 0.714  load imb.: force  2.1%  pme mesh/force 0.547
           Step           Time
       38615000    77230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35191e+04    1.23014e+05    8.25678e+04    7.50507e+03   -2.30100e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53606e+04    7.33954e+05    1.13198e+06   -7.82022e+04   -9.42346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30644e+04   -7.31371e+06    1.50450e+06   -5.80921e+06    7.32749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10278e+02   -2.24696e+02   -3.98805e+01    5.95981e-06


DD  step 38619999  vol min/aver 0.726  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       38620000    77240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33150e+04    1.22936e+05    8.25003e+04    7.30194e+03   -2.30026e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58376e+04    7.32232e+05    1.13940e+06   -7.82029e+04   -9.43394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30422e+04   -7.31858e+06    1.50160e+06   -5.81698e+06    7.32923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09682e+02   -2.24700e+02    3.45191e+01    5.97483e-06


DD  step 38624999  vol min/aver 0.711  load imb.: force  3.4%  pme mesh/force 0.566
           Step           Time
       38625000    77250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30047e+04    1.23545e+05    8.21222e+04    7.43319e+03   -2.32179e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58536e+04    7.33341e+05    1.13589e+06   -7.81709e+04   -9.42979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34357e+04   -7.31655e+06    1.50107e+06   -5.81548e+06    7.33092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09572e+02   -2.24516e+02    9.60861e-01    5.99182e-06


DD  step 38629999  vol min/aver 0.714  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       38630000    77260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34985e+04    1.22819e+05    8.21081e+04    7.31656e+03   -2.31760e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55541e+04    7.32563e+05    1.14608e+06   -7.83009e+04   -9.44826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27037e+04   -7.32709e+06    1.50173e+06   -5.82536e+06    7.33256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09709e+02   -2.25263e+02    9.35356e+01    5.91888e-06


DD  step 38634999  vol min/aver 0.718  load imb.: force  2.6%  pme mesh/force 0.549
           Step           Time
       38635000    77270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30428e+04    1.23560e+05    8.23160e+04    7.31790e+03   -2.33824e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59024e+04    7.33346e+05    1.13759e+06   -7.81681e+04   -9.43565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31242e+04   -7.32100e+06    1.50242e+06   -5.81857e+06    7.33426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09851e+02   -2.24500e+02   -7.38239e+00    5.94541e-06


DD  step 38639999  vol min/aver 0.721  load imb.: force  2.8%  pme mesh/force 0.576
           Step           Time
       38640000    77280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31778e+04    1.24059e+05    8.27202e+04    7.61579e+03   -2.30392e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55849e+04    7.34733e+05    1.13761e+06   -7.82130e+04   -9.43333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29942e+04   -7.31609e+06    1.50671e+06   -5.80938e+06    7.33599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10735e+02   -2.24758e+02    3.51617e+01    6.01167e-06


DD  step 38644999  vol min/aver 0.724  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       38645000    77290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37132e+04    1.23194e+05    8.25361e+04    7.49865e+03   -2.31217e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56943e+04    7.33667e+05    1.13635e+06   -7.82200e+04   -9.42823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31417e+04   -7.31377e+06    1.50392e+06   -5.80985e+06    7.33770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10160e+02   -2.24798e+02    2.19493e+01    5.96148e-06


DD  step 38649999  vol min/aver 0.723  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       38650000    77300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35002e+04    1.23772e+05    8.25500e+04    7.33080e+03   -2.35452e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58638e+04    7.32838e+05    1.13716e+06   -7.81923e+04   -9.43120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33526e+04   -7.31657e+06    1.50480e+06   -5.81177e+06    7.33934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10341e+02   -2.24639e+02    1.24435e+01    5.94819e-06


DD  step 38654999  vol min/aver 0.723  load imb.: force  3.4%  pme mesh/force 0.590
           Step           Time
       38655000    77310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36215e+04    1.23114e+05    8.27479e+04    7.58912e+03   -2.35151e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58253e+04    7.32237e+05    1.13793e+06   -7.82156e+04   -9.43158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27816e+04   -7.31746e+06    1.50428e+06   -5.81318e+06    7.34100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10234e+02   -2.24773e+02   -1.38391e+01    5.99355e-06


DD  step 38659999  vol min/aver 0.731  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       38660000    77320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29567e+04    1.23728e+05    8.28201e+04    7.18682e+03   -2.34065e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54299e+04    7.33716e+05    1.14164e+06   -7.83025e+04   -9.43662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29214e+04   -7.31793e+06    1.50612e+06   -5.81181e+06    7.34265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10614e+02   -2.25272e+02    5.87945e+01    6.01220e-06


DD  step 38664999  vol min/aver 0.716  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       38665000    77330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31847e+04    1.23470e+05    8.22706e+04    7.24441e+03   -2.30134e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57988e+04    7.34281e+05    1.13497e+06   -7.81549e+04   -9.42786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29667e+04   -7.31484e+06    1.50007e+06   -5.81477e+06    7.34444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09366e+02   -2.24424e+02    3.40656e+01    6.00185e-06


DD  step 38669999  vol min/aver 0.735  load imb.: force  3.1%  pme mesh/force 0.547
           Step           Time
       38670000    77340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.25528e+04    1.23368e+05    8.23648e+04    7.34993e+03   -2.32623e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58275e+04    7.34440e+05    1.14058e+06   -7.83043e+04   -9.44256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.23861e+04   -7.32526e+06    1.50294e+06   -5.82232e+06    7.34611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09957e+02   -2.25283e+02    4.94540e+01    5.95953e-06


DD  step 38674999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       38675000    77350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33802e+04    1.22884e+05    8.24882e+04    7.24644e+03   -2.32107e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57158e+04    7.34009e+05    1.13580e+06   -7.82529e+04   -9.43185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27932e+04   -7.31900e+06    1.50358e+06   -5.81542e+06    7.34776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10090e+02   -2.24987e+02    1.33183e+01    5.97945e-06


DD  step 38679999  vol min/aver 0.723  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       38680000    77360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27372e+04    1.23262e+05    8.27052e+04    7.30258e+03   -2.35593e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57780e+04    7.34174e+05    1.13489e+06   -7.81456e+04   -9.43012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33867e+04   -7.31759e+06    1.50180e+06   -5.81579e+06    7.34938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09722e+02   -2.24371e+02   -1.75082e+01    5.96141e-06


DD  step 38684999  vol min/aver 0.739  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       38685000    77370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31733e+04    1.24305e+05    8.22275e+04    7.30696e+03   -2.33361e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56807e+04    7.33149e+05    1.12951e+06   -7.82596e+04   -9.42152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30347e+04   -7.31473e+06    1.50541e+06   -5.80932e+06    7.35106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10468e+02   -2.25026e+02   -1.61044e+01    5.96491e-06


DD  step 38689999  vol min/aver 0.715  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       38690000    77380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35830e+04    1.22860e+05    8.29323e+04    7.61680e+03   -2.33735e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56123e+04    7.33775e+05    1.13467e+06   -7.81123e+04   -9.42893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31294e+04   -7.31624e+06    1.50025e+06   -5.81598e+06    7.35282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09403e+02   -2.24180e+02   -8.55945e+00    6.01124e-06


DD  step 38694999  vol min/aver 0.735  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       38695000    77390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33413e+04    1.22481e+05    8.24036e+04    7.57929e+03   -2.28401e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56495e+04    7.32628e+05    1.13885e+06   -7.81987e+04   -9.43511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30466e+04   -7.32017e+06    1.50337e+06   -5.81680e+06    7.35444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10047e+02   -2.24676e+02    3.22744e+01    6.00059e-06


DD  step 38699999  vol min/aver 0.723  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       38700000    77400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38619e+04    1.23226e+05    8.23090e+04    7.51886e+03   -2.30747e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58630e+04    7.32040e+05    1.13697e+06   -7.82948e+04   -9.43136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31738e+04   -7.31777e+06    1.50315e+06   -5.81462e+06    7.35614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10001e+02   -2.25227e+02    1.53720e+01    5.98570e-06


DD  step 38704999  vol min/aver 0.727  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       38705000    77410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33108e+04    1.22766e+05    8.27484e+04    7.47031e+03   -2.29085e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55541e+04    7.32705e+05    1.13888e+06   -7.82463e+04   -9.43422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31323e+04   -7.31881e+06    1.50069e+06   -5.81812e+06    7.35782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09493e+02   -2.24949e+02   -9.54117e-01    6.01555e-06

Writing checkpoint, step 38707750 at Mon Jan 16 19:47:32 2023



DD  step 38709999  vol min/aver 0.729  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       38710000    77420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31251e+04    1.22946e+05    8.19888e+04    7.55647e+03   -2.33184e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56941e+04    7.33025e+05    1.13279e+06   -7.81133e+04   -9.42632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30464e+04   -7.31758e+06    1.49812e+06   -5.81946e+06    7.35952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08963e+02   -2.24186e+02   -2.85438e+01    5.99764e-06


DD  step 38714999  vol min/aver 0.719  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       38715000    77430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37192e+04    1.23183e+05    8.26395e+04    7.40507e+03   -2.31488e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56978e+04    7.32541e+05    1.13635e+06   -7.82647e+04   -9.42970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26476e+04   -7.31693e+06    1.50584e+06   -5.81109e+06    7.36119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10557e+02   -2.25055e+02    1.23935e+01    5.96828e-06


DD  step 38719999  vol min/aver 0.711  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       38720000    77440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32167e+04    1.23924e+05    8.25524e+04    7.33679e+03   -2.30967e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56105e+04    7.32208e+05    1.13363e+06   -7.80850e+04   -9.42706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31606e+04   -7.31661e+06    1.50442e+06   -5.81219e+06    7.36286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10262e+02   -2.24024e+02   -3.05069e+01    5.99697e-06


DD  step 38724999  vol min/aver 0.727  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       38725000    77450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29876e+04    1.24032e+05    8.22151e+04    7.28955e+03   -2.31375e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59156e+04    7.33230e+05    1.13608e+06   -7.81294e+04   -9.43026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31019e+04   -7.31668e+06    1.50255e+06   -5.81413e+06    7.36466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09877e+02   -2.24278e+02    3.19635e+01    6.00331e-06


DD  step 38729999  vol min/aver 0.725  load imb.: force  4.7%  pme mesh/force 0.582
           Step           Time
       38730000    77460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30315e+04    1.22756e+05    8.26296e+04    7.45153e+03   -2.30225e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56699e+04    7.33730e+05    1.13664e+06   -7.81190e+04   -9.42614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29547e+04   -7.31242e+06    1.50413e+06   -5.80829e+06    7.36633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10203e+02   -2.24218e+02    1.09357e+01    6.00204e-06


DD  step 38734999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.551
           Step           Time
       38735000    77470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33269e+04    1.24385e+05    8.22671e+04    7.47990e+03   -2.30942e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56897e+04    7.33016e+05    1.13630e+06   -7.82830e+04   -9.43378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31338e+04   -7.31956e+06    1.50279e+06   -5.81677e+06    7.36819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09927e+02   -2.25160e+02   -2.22774e+00    5.98368e-06


DD  step 38739999  vol min/aver 0.720  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       38740000    77480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35558e+04    1.24631e+05    8.26405e+04    7.36509e+03   -2.31298e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58283e+04    7.32959e+05    1.13764e+06   -7.82002e+04   -9.43431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25967e+04   -7.31843e+06    1.50214e+06   -5.81630e+06    7.36981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09792e+02   -2.24685e+02    1.54493e+01    5.97997e-06


DD  step 38744999  vol min/aver 0.722  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       38745000    77490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42384e+04    1.24146e+05    8.27054e+04    7.32443e+03   -2.33034e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55001e+04    7.32977e+05    1.13497e+06   -7.81390e+04   -9.42634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26748e+04   -7.31325e+06    1.50601e+06   -5.80723e+06    7.37150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10592e+02   -2.24333e+02   -6.59523e+00    6.03902e-06


DD  step 38749999  vol min/aver 0.719  load imb.: force  3.2%  pme mesh/force 0.553
           Step           Time
       38750000    77500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34683e+04    1.22567e+05    8.20602e+04    7.33966e+03   -2.31619e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56212e+04    7.34564e+05    1.13452e+06   -7.82279e+04   -9.42982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28159e+04   -7.31825e+06    1.50516e+06   -5.81309e+06    7.37311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10416e+02   -2.24843e+02   -8.22432e+00    5.99214e-06


DD  step 38754999  vol min/aver 0.718  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       38755000    77510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33581e+04    1.23991e+05    8.18604e+04    7.30814e+03   -2.32262e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54584e+04    7.34366e+05    1.13122e+06   -7.81989e+04   -9.42279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31208e+04   -7.31353e+06    1.50249e+06   -5.81105e+06    7.37480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09864e+02   -2.24677e+02   -3.64017e+01    5.95535e-06


DD  step 38759999  vol min/aver 0.726  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       38760000    77520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32320e+04    1.23843e+05    8.21662e+04    7.43421e+03   -2.31813e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57334e+04    7.33579e+05    1.13297e+06   -7.81509e+04   -9.42774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28574e+04   -7.31725e+06    1.50541e+06   -5.81184e+06    7.37645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10467e+02   -2.24402e+02   -6.01154e+01    5.97483e-06


DD  step 38764999  vol min/aver 0.727  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       38765000    77530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41458e+04    1.23042e+05    8.17164e+04    7.40196e+03   -2.30284e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56656e+04    7.32954e+05    1.13866e+06   -7.81307e+04   -9.43367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29160e+04   -7.31834e+06    1.50256e+06   -5.81578e+06    7.37812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09879e+02   -2.24285e+02   -1.69859e+01    5.95600e-06


DD  step 38769999  vol min/aver 0.712  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       38770000    77540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35973e+04    1.22714e+05    8.20293e+04    7.28115e+03   -2.32706e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58140e+04    7.34332e+05    1.13390e+06   -7.81455e+04   -9.42972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26596e+04   -7.31881e+06    1.49920e+06   -5.81961e+06    7.37983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09185e+02   -2.24371e+02   -5.52881e+01    5.98433e-06


DD  step 38774999  vol min/aver 0.724  load imb.: force  3.3%  pme mesh/force 0.563
           Step           Time
       38775000    77550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38656e+04    1.22632e+05    8.21788e+04    7.45507e+03   -2.34392e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56812e+04    7.33374e+05    1.13716e+06   -7.81883e+04   -9.42833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29215e+04   -7.31469e+06    1.50238e+06   -5.81231e+06    7.38157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09843e+02   -2.24616e+02    9.80440e+00    6.02174e-06


DD  step 38779999  vol min/aver 0.725  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       38780000    77560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38611e+04    1.23004e+05    8.23215e+04    7.59558e+03   -2.33894e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57576e+04    7.33597e+05    1.13833e+06   -7.83091e+04   -9.43605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33465e+04   -7.31994e+06    1.50573e+06   -5.81420e+06    7.38331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10534e+02   -2.25310e+02    3.99257e+01    5.93301e-06


DD  step 38784999  vol min/aver 0.734  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       38785000    77570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32350e+04    1.23609e+05    8.22329e+04    7.24071e+03   -2.33119e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57821e+04    7.34213e+05    1.13672e+06   -7.83105e+04   -9.43720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27656e+04   -7.32303e+06    1.50670e+06   -5.81632e+06    7.38480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10733e+02   -2.25318e+02    2.34517e+01    6.02581e-06


DD  step 38789999  vol min/aver 0.723  load imb.: force  3.3%  pme mesh/force 0.571
           Step           Time
       38790000    77580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30066e+04    1.23105e+05    8.19986e+04    7.30087e+03   -2.29685e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60299e+04    7.34338e+05    1.13339e+06   -7.82017e+04   -9.42676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34296e+04   -7.31533e+06    1.50287e+06   -5.81245e+06    7.38656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09944e+02   -2.24693e+02    2.67813e+01    5.98670e-06


DD  step 38794999  vol min/aver 0.728  load imb.: force  3.4%  pme mesh/force 0.571
           Step           Time
       38795000    77590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34828e+04    1.23163e+05    8.23259e+04    7.24194e+03   -2.32257e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58989e+04    7.34685e+05    1.13721e+06   -7.82434e+04   -9.43543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25306e+04   -7.32037e+06    1.50490e+06   -5.81547e+06    7.38828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10362e+02   -2.24932e+02    1.84915e+01    5.99461e-06


DD  step 38799999  vol min/aver 0.718  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       38800000    77600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32526e+04    1.23469e+05    8.20049e+04    7.58188e+03   -2.33162e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55785e+04    7.33681e+05    1.13683e+06   -7.83161e+04   -9.43280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26142e+04   -7.31942e+06    1.50220e+06   -5.81722e+06    7.38992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09805e+02   -2.25350e+02    1.43846e+01    6.02191e-06


DD  step 38804999  vol min/aver 0.727  load imb.: force  3.0%  pme mesh/force 0.552
           Step           Time
       38805000    77610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31306e+04    1.24043e+05    8.20200e+04    7.23320e+03   -2.30230e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56622e+04    7.33642e+05    1.14326e+06   -7.82519e+04   -9.43711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29471e+04   -7.31644e+06    1.50177e+06   -5.81467e+06    7.39162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09717e+02   -2.24981e+02    7.79982e+01    6.01466e-06


DD  step 38809999  vol min/aver 0.717  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       38810000    77620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38102e+04    1.22965e+05    8.21641e+04    7.59588e+03   -2.30497e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55249e+04    7.33238e+05    1.13164e+06   -7.81022e+04   -9.42182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33302e+04   -7.31270e+06    1.49724e+06   -5.81546e+06    7.39341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08782e+02   -2.24123e+02   -5.93473e+01    5.96593e-06


DD  step 38814999  vol min/aver 0.720  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       38815000    77630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38852e+04    1.23411e+05    8.16223e+04    7.25287e+03   -2.29796e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.61645e+04    7.32231e+05    1.14311e+06   -7.82281e+04   -9.43782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30539e+04   -7.31830e+06    1.50278e+06   -5.81552e+06    7.39501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09924e+02   -2.24845e+02    8.00457e+01    5.96932e-06


DD  step 38819999  vol min/aver 0.725  load imb.: force  3.0%  pme mesh/force 0.581
           Step           Time
       38820000    77640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33514e+04    1.22170e+05    8.22283e+04    7.32265e+03   -2.32350e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55331e+04    7.33088e+05    1.13430e+06   -7.82485e+04   -9.43121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30474e+04   -7.32166e+06    1.49944e+06   -5.82221e+06    7.39657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09236e+02   -2.24962e+02   -1.40072e+01    5.91416e-06


DD  step 38824999  vol min/aver 0.741  load imb.: force  2.6%  pme mesh/force 0.550
           Step           Time
       38825000    77650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32352e+04    1.22795e+05    8.21853e+04    7.28314e+03   -2.32637e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58080e+04    7.33733e+05    1.13589e+06   -7.83629e+04   -9.43595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26949e+04   -7.32395e+06    1.50424e+06   -5.81971e+06    7.39836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10225e+02   -2.25619e+02    1.27890e+01    6.00106e-06


DD  step 38829999  vol min/aver 0.727  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       38830000    77660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36058e+04    1.23418e+05    8.22248e+04    7.49451e+03   -2.32072e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59618e+04    7.34107e+05    1.13802e+06   -7.82650e+04   -9.42982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30063e+04   -7.31345e+06    1.50362e+06   -5.80983e+06    7.40007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10099e+02   -2.25056e+02    4.62548e+01    5.91657e-06


DD  step 38834999  vol min/aver 0.713  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       38835000    77670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33547e+04    1.23409e+05    8.24676e+04    7.40476e+03   -2.29830e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58641e+04    7.34230e+05    1.14148e+06   -7.81661e+04   -9.43875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35343e+04   -7.31816e+06    1.50212e+06   -5.81604e+06    7.40178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09788e+02   -2.24489e+02    4.51063e+01    5.95846e-06


DD  step 38839999  vol min/aver 0.725  load imb.: force  3.1%  pme mesh/force 0.567
           Step           Time
       38840000    77680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33866e+04    1.22901e+05    8.26617e+04    7.16103e+03   -2.32732e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60764e+04    7.33834e+05    1.13167e+06   -7.81556e+04   -9.42388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29668e+04   -7.31465e+06    1.50858e+06   -5.80607e+06    7.40340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11121e+02   -2.24428e+02   -4.81644e-01    6.04882e-06

Writing checkpoint, step 38843600 at Mon Jan 16 20:02:32 2023



DD  step 38844999  vol min/aver 0.719  load imb.: force  3.3%  pme mesh/force 0.561
           Step           Time
       38845000    77690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30743e+04    1.23679e+05    8.25603e+04    7.58107e+03   -2.34382e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58282e+04    7.33210e+05    1.13553e+06   -7.82652e+04   -9.43016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28965e+04   -7.31750e+06    1.50318e+06   -5.81432e+06    7.40520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10008e+02   -2.25058e+02    2.30474e+01    5.93644e-06


DD  step 38849999  vol min/aver 0.727  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       38850000    77700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36981e+04    1.23185e+05    8.25519e+04    7.33211e+03   -2.30542e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55914e+04    7.33277e+05    1.13795e+06   -7.80953e+04   -9.43054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26714e+04   -7.31542e+06    1.50624e+06   -5.80918e+06    7.40671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10638e+02   -2.24083e+02   -4.90176e+00    6.04900e-06


DD  step 38854999  vol min/aver 0.721  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       38855000    77710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35011e+04    1.22116e+05    8.21268e+04    7.45989e+03   -2.32500e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58445e+04    7.34020e+05    1.13461e+06   -7.82430e+04   -9.43073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28972e+04   -7.31965e+06    1.50133e+06   -5.81832e+06    7.40847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09625e+02   -2.24930e+02    9.42723e+00    5.99013e-06


DD  step 38859999  vol min/aver 0.724  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       38860000    77720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.43231e+04    1.23423e+05    8.23930e+04    7.29137e+03   -2.33945e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53214e+04    7.33109e+05    1.13561e+06   -7.81773e+04   -9.42750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30637e+04   -7.31453e+06    1.50486e+06   -5.80967e+06    7.41024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10354e+02   -2.24553e+02   -3.62791e+01    5.96751e-06


DD  step 38864999  vol min/aver 0.732  load imb.: force  2.0%  pme mesh/force 0.550
           Step           Time
       38865000    77730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35524e+04    1.22935e+05    8.25303e+04    7.44203e+03   -2.33795e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54327e+04    7.32737e+05    1.13483e+06   -7.82758e+04   -9.42646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32887e+04   -7.31537e+06    1.50538e+06   -5.80999e+06    7.41173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10461e+02   -2.25119e+02   -2.43092e+01    6.00366e-06


DD  step 38869999  vol min/aver 0.728  load imb.: force  1.9%  pme mesh/force 0.559
           Step           Time
       38870000    77740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39065e+04    1.23496e+05    8.26253e+04    7.41831e+03   -2.31408e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57352e+04    7.32189e+05    1.13443e+06   -7.81141e+04   -9.43045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27203e+04   -7.31919e+06    1.50484e+06   -5.81435e+06    7.41351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10350e+02   -2.24190e+02   -7.37488e+01    5.94277e-06


DD  step 38874999  vol min/aver 0.732  load imb.: force  3.5%  pme mesh/force 0.558
           Step           Time
       38875000    77750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37782e+04    1.22446e+05    8.24260e+04    7.37400e+03   -2.33657e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52311e+04    7.33469e+05    1.13557e+06   -7.82086e+04   -9.43032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26639e+04   -7.31894e+06    1.50194e+06   -5.81699e+06    7.41512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09752e+02   -2.24733e+02   -2.08558e+01    6.01886e-06


DD  step 38879999  vol min/aver 0.722  load imb.: force  3.2%  pme mesh/force 0.561
           Step           Time
       38880000    77760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35255e+04    1.23143e+05    8.26801e+04    7.47399e+03   -2.34476e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57054e+04    7.32358e+05    1.13860e+06   -7.82588e+04   -9.42656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29219e+04   -7.31186e+06    1.50292e+06   -5.80895e+06    7.41689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09952e+02   -2.25021e+02    7.32645e+01    5.95646e-06


DD  step 38884999  vol min/aver 0.733  load imb.: force  3.2%  pme mesh/force 0.575
           Step           Time
       38885000    77770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39564e+04    1.23702e+05    8.28399e+04    7.41548e+03   -2.37508e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56950e+04    7.31490e+05    1.13734e+06   -7.81568e+04   -9.42741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29104e+04   -7.31397e+06    1.50385e+06   -5.81012e+06    7.41865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10146e+02   -2.24436e+02   -2.90558e-01    5.98483e-06


DD  step 38889999  vol min/aver 0.737  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       38890000    77780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36406e+04    1.23045e+05    8.22813e+04    7.36321e+03   -2.34138e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55537e+04    7.33247e+05    1.13358e+06   -7.81466e+04   -9.43051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31051e+04   -7.32025e+06    1.50073e+06   -5.81952e+06    7.42034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09502e+02   -2.24377e+02   -5.67719e+01    5.96838e-06


DD  step 38894999  vol min/aver 0.726  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       38895000    77790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34949e+04    1.23881e+05    8.27460e+04    7.23880e+03   -2.38302e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57231e+04    7.32901e+05    1.13360e+06   -7.82385e+04   -9.42940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29458e+04   -7.31894e+06    1.50227e+06   -5.81668e+06    7.42204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09818e+02   -2.24904e+02   -5.84282e+00    5.99874e-06


DD  step 38899999  vol min/aver 0.731  load imb.: force  2.0%  pme mesh/force 0.565
           Step           Time
       38900000    77800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41510e+04    1.22284e+05    8.26080e+04    7.34900e+03   -2.32873e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57719e+04    7.31719e+05    1.13395e+06   -7.81459e+04   -9.42602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.23198e+04   -7.31730e+06    1.50425e+06   -5.81304e+06    7.42359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10228e+02   -2.24373e+02   -4.51311e+01    5.95170e-06


DD  step 38904999  vol min/aver 0.736  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       38905000    77810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35898e+04    1.23177e+05    8.25045e+04    7.33674e+03   -2.33338e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55685e+04    7.32968e+05    1.13751e+06   -7.81667e+04   -9.42998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30163e+04   -7.31582e+06    1.50116e+06   -5.81466e+06    7.42537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09590e+02   -2.24492e+02    1.21727e+01    5.91488e-06


DD  step 38909999  vol min/aver 0.729  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       38910000    77820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27164e+04    1.23812e+05    8.25988e+04    7.36468e+03   -2.33698e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58641e+04    7.33434e+05    1.14080e+06   -7.81375e+04   -9.43870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33276e+04   -7.32029e+06    1.50125e+06   -5.81903e+06    7.42701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09610e+02   -2.24325e+02    2.71025e+01    6.00272e-06


DD  step 38914999  vol min/aver 0.722  load imb.: force  3.5%  pme mesh/force 0.551
           Step           Time
       38915000    77830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41631e+04    1.23157e+05    8.25670e+04    7.47959e+03   -2.31399e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56333e+04    7.32171e+05    1.13578e+06   -7.81274e+04   -9.42960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30156e+04   -7.31690e+06    1.50206e+06   -5.81485e+06    7.42878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09776e+02   -2.24267e+02   -4.83752e+01    5.87927e-06


DD  step 38919999  vol min/aver 0.731  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       38920000    77840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29471e+04    1.23795e+05    8.24014e+04    7.17650e+03   -2.31726e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57268e+04    7.33681e+05    1.13494e+06   -7.82209e+04   -9.43225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31279e+04   -7.31985e+06    1.50532e+06   -5.81453e+06    7.43037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10448e+02   -2.24803e+02   -2.55862e+01    5.95199e-06


DD  step 38924999  vol min/aver 0.728  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       38925000    77850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27222e+04    1.22901e+05    8.25427e+04    7.21438e+03   -2.32200e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58087e+04    7.33926e+05    1.13662e+06   -7.82417e+04   -9.43495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27845e+04   -7.32189e+06    1.50261e+06   -5.81928e+06    7.43209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09890e+02   -2.24923e+02    3.75418e+01    5.93995e-06


DD  step 38929999  vol min/aver 0.725  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       38930000    77860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31853e+04    1.23191e+05    8.27174e+04    7.34906e+03   -2.35396e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54652e+04    7.32330e+05    1.13571e+06   -7.81979e+04   -9.43144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32932e+04   -7.31994e+06    1.50202e+06   -5.81792e+06    7.43372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09768e+02   -2.24671e+02    1.01885e+01    5.94878e-06


DD  step 38934999  vol min/aver 0.725  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       38935000    77870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30778e+04    1.22542e+05    8.24151e+04    7.36594e+03   -2.33263e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56348e+04    7.33408e+05    1.13460e+06   -7.80935e+04   -9.43010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29639e+04   -7.31951e+06    1.50477e+06   -5.81474e+06    7.43546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10335e+02   -2.24072e+02   -2.05808e+01    5.98705e-06


DD  step 38939999  vol min/aver 0.706  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       38940000    77880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32914e+04    1.23021e+05    8.21232e+04    7.48273e+03   -2.31615e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54355e+04    7.31958e+05    1.14070e+06   -7.82430e+04   -9.43338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30337e+04   -7.31773e+06    1.50594e+06   -5.81179e+06    7.43713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10576e+02   -2.24930e+02    3.89187e+01    5.97354e-06


DD  step 38944999  vol min/aver 0.724  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       38945000    77890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30140e+04    1.22973e+05    8.21240e+04    7.40299e+03   -2.32998e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57199e+04    7.33001e+05    1.13963e+06   -7.82589e+04   -9.43664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34134e+04   -7.32093e+06    1.50300e+06   -5.81792e+06    7.43887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09970e+02   -2.25021e+02    5.89514e+01    5.96896e-06


DD  step 38949999  vol min/aver 0.733  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       38950000    77900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35164e+04    1.23013e+05    8.20967e+04    7.78754e+03   -2.32122e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56042e+04    7.34081e+05    1.13112e+06   -7.82090e+04   -9.42853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27019e+04   -7.32003e+06    1.50187e+06   -5.81816e+06    7.44054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09737e+02   -2.24735e+02   -5.47253e+01    5.94991e-06


DD  step 38954999  vol min/aver 0.721  load imb.: force  3.3%  pme mesh/force 0.548
           Step           Time
       38955000    77910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.23902e+04    1.22588e+05    8.20022e+04    7.39961e+03   -2.32497e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60504e+04    7.34415e+05    1.13696e+06   -7.82963e+04   -9.42925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28683e+04   -7.31613e+06    1.50183e+06   -5.81429e+06    7.44220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09729e+02   -2.25236e+02    7.48986e+01    5.98446e-06


DD  step 38959999  vol min/aver 0.714  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       38960000    77920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35880e+04    1.24500e+05    8.24815e+04    7.28981e+03   -2.37274e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56264e+04    7.33306e+05    1.13409e+06   -7.81037e+04   -9.43181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29662e+04   -7.31979e+06    1.50517e+06   -5.81462e+06    7.44387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10418e+02   -2.24131e+02   -4.27825e+01    5.94129e-06


DD  step 38964999  vol min/aver 0.715  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       38965000    77930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36667e+04    1.22861e+05    8.24007e+04    7.54786e+03   -2.35943e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58211e+04    7.35272e+05    1.13450e+06   -7.81949e+04   -9.43385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30959e+04   -7.32047e+06    1.50133e+06   -5.81914e+06    7.44568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09626e+02   -2.24654e+02   -3.63821e+00    5.94398e-06


DD  step 38969999  vol min/aver 0.726  load imb.: force  2.4%  pme mesh/force 0.548
           Step           Time
       38970000    77940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40502e+04    1.23500e+05    8.25795e+04    7.39087e+03   -2.31240e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55212e+04    7.32898e+05    1.13418e+06   -7.81796e+04   -9.42626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29206e+04   -7.31452e+06    1.50473e+06   -5.80979e+06    7.44733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10326e+02   -2.24566e+02   -2.50090e+01    5.96600e-06


DD  step 38974999  vol min/aver 0.727  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       38975000    77950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32721e+04    1.23573e+05    8.27504e+04    7.50595e+03   -2.31610e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55334e+04    7.31870e+05    1.13760e+06   -7.81866e+04   -9.42982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29666e+04   -7.31610e+06    1.50546e+06   -5.81064e+06    7.44896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10477e+02   -2.24607e+02    3.35108e+01    5.90926e-06

Writing checkpoint, step 38979450 at Mon Jan 16 20:17:32 2023



DD  step 38979999  vol min/aver 0.719  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       38980000    77960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32046e+04    1.22782e+05    8.21615e+04    7.44161e+03   -2.32936e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57447e+04    7.34361e+05    1.14040e+06   -7.82126e+04   -9.43436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27515e+04   -7.31701e+06    1.50338e+06   -5.81363e+06    7.45058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10048e+02   -2.24755e+02    3.99675e+01    5.92272e-06


DD  step 38984999  vol min/aver 0.710  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       38985000    77970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29656e+04    1.23037e+05    8.20923e+04    7.25581e+03   -2.33034e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56263e+04    7.34323e+05    1.13527e+06   -7.81052e+04   -9.42977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33527e+04   -7.31725e+06    1.50265e+06   -5.81460e+06    7.45217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09898e+02   -2.24139e+02    1.15984e+01    5.91522e-06


DD  step 38989999  vol min/aver 0.724  load imb.: force  2.6%  pme mesh/force 0.547
           Step           Time
       38990000    77980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32016e+04    1.22282e+05    8.22865e+04    7.25565e+03   -2.32640e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56374e+04    7.34510e+05    1.13324e+06   -7.81350e+04   -9.43153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27308e+04   -7.32179e+06    1.50360e+06   -5.81819e+06    7.45383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10094e+02   -2.24311e+02   -4.28165e+01    5.97112e-06


DD  step 38994999  vol min/aver 0.728  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       38995000    77990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28959e+04    1.23053e+05    8.24427e+04    7.58533e+03   -2.34705e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58217e+04    7.33513e+05    1.13508e+06   -7.81692e+04   -9.42934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32184e+04   -7.31737e+06    1.50388e+06   -5.81348e+06    7.45556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10152e+02   -2.24507e+02    1.91003e+00    5.96953e-06


DD  step 38999999  vol min/aver 0.725  load imb.: force  2.5%  pme mesh/force 0.581
           Step           Time
       39000000    78000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33169e+04    1.22639e+05    8.30310e+04    7.16366e+03   -2.35552e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55018e+04    7.34426e+05    1.13455e+06   -7.81578e+04   -9.43280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32502e+04   -7.32064e+06    1.50267e+06   -5.81797e+06    7.45726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09902e+02   -2.24441e+02   -6.81673e+00    5.89918e-06


DD  step 39004999  vol min/aver 0.732  load imb.: force  3.2%  pme mesh/force 0.573
           Step           Time
       39005000    78010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32987e+04    1.23455e+05    8.26705e+04    7.53530e+03   -2.34019e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56394e+04    7.33291e+05    1.13641e+06   -7.81667e+04   -9.42915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28775e+04   -7.31554e+06    1.50261e+06   -5.81293e+06    7.45896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09889e+02   -2.24492e+02    3.69512e+01    5.90447e-06


DD  step 39009999  vol min/aver 0.734  load imb.: force  3.0%  pme mesh/force 0.556
           Step           Time
       39010000    78020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33223e+04    1.23646e+05    8.24486e+04    7.48649e+03   -2.32304e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52827e+04    7.33932e+05    1.13265e+06   -7.81985e+04   -9.42556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33961e+04   -7.31483e+06    1.50447e+06   -5.81036e+06    7.46063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10273e+02   -2.24675e+02   -6.56223e+01    5.93136e-06


DD  step 39014999  vol min/aver 0.723  load imb.: force  2.6%  pme mesh/force 0.550
           Step           Time
       39015000    78030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32276e+04    1.22406e+05    8.20716e+04    7.46179e+03   -2.32465e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59565e+04    7.34321e+05    1.13037e+06   -7.81545e+04   -9.42559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26227e+04   -7.31856e+06    1.50329e+06   -5.81527e+06    7.46234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10030e+02   -2.24422e+02   -3.66582e+01    5.99424e-06


DD  step 39019999  vol min/aver 0.740  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       39020000    78040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27179e+04    1.23254e+05    8.19833e+04    7.45026e+03   -2.33710e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57517e+04    7.34119e+05    1.14047e+06   -7.82327e+04   -9.44148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28025e+04   -7.32453e+06    1.50272e+06   -5.82181e+06    7.46403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09913e+02   -2.24871e+02    6.99942e+01    5.95618e-06


DD  step 39024999  vol min/aver 0.729  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       39025000    78050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30295e+04    1.22638e+05    8.25520e+04    7.35988e+03   -2.33577e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59844e+04    7.33629e+05    1.13429e+06   -7.82474e+04   -9.43282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29033e+04   -7.32204e+06    1.50059e+06   -5.82145e+06    7.46582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09473e+02   -2.24955e+02   -6.19633e+00    6.00389e-06


DD  step 39029999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       39030000    78060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33308e+04    1.23016e+05    8.26656e+04    7.50781e+03   -2.30752e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53393e+04    7.34505e+05    1.13907e+06   -7.82286e+04   -9.43688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25353e+04   -7.32021e+06    1.50216e+06   -5.81806e+06    7.46746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09797e+02   -2.24847e+02    6.71994e+00    5.97891e-06


DD  step 39034999  vol min/aver 0.714  load imb.: force  2.6%  pme mesh/force 0.547
           Step           Time
       39035000    78070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33489e+04    1.23286e+05    8.20764e+04    7.46383e+03   -2.34881e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56942e+04    7.34027e+05    1.14126e+06   -7.82400e+04   -9.43654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30175e+04   -7.31810e+06    1.50507e+06   -5.81303e+06    7.46912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10397e+02   -2.24913e+02    6.35334e+01    5.91996e-06


DD  step 39039999  vol min/aver 0.725  load imb.: force  3.8%  pme mesh/force 0.567
           Step           Time
       39040000    78080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30530e+04    1.23096e+05    8.21678e+04    7.53828e+03   -2.32699e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52790e+04    7.33437e+05    1.13890e+06   -7.82276e+04   -9.43614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31765e+04   -7.32099e+06    1.50362e+06   -5.81737e+06    7.47082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10098e+02   -2.24842e+02    1.74843e+01    5.92388e-06


DD  step 39044999  vol min/aver 0.718  load imb.: force  4.0%  pme mesh/force 0.571
           Step           Time
       39045000    78090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34496e+04    1.22633e+05    8.20094e+04    7.21484e+03   -2.34990e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56995e+04    7.34368e+05    1.13947e+06   -7.82851e+04   -9.43737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30985e+04   -7.32121e+06    1.50145e+06   -5.81976e+06    7.47254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09651e+02   -2.25172e+02    2.85895e+01    5.96208e-06


DD  step 39049999  vol min/aver 0.723  load imb.: force  3.3%  pme mesh/force 0.566
           Step           Time
       39050000    78100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29616e+04    1.23312e+05    8.22367e+04    7.36822e+03   -2.33903e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54375e+04    7.33176e+05    1.13835e+06   -7.82248e+04   -9.43250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26109e+04   -7.31867e+06    1.50177e+06   -5.81690e+06    7.47419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09716e+02   -2.24825e+02   -1.43614e+01    5.91700e-06


DD  step 39054999  vol min/aver 0.727  load imb.: force  3.3%  pme mesh/force 0.572
           Step           Time
       39055000    78110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27303e+04    1.22764e+05    8.26671e+04    7.22698e+03   -2.35417e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57123e+04    7.34282e+05    1.13484e+06   -7.80652e+04   -9.43119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30635e+04   -7.31950e+06    1.50348e+06   -5.81603e+06    7.47585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10069e+02   -2.23910e+02   -6.05824e+01    5.93138e-06


DD  step 39059999  vol min/aver 0.721  load imb.: force  3.1%  pme mesh/force 0.551
           Step           Time
       39060000    78120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34864e+04    1.22844e+05    8.27010e+04    7.19734e+03   -2.33254e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54358e+04    7.33250e+05    1.13991e+06   -7.81511e+04   -9.43376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30852e+04   -7.31732e+06    1.50037e+06   -5.81695e+06    7.47771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09428e+02   -2.24403e+02   -1.12906e+01    5.99707e-06


DD  step 39064999  vol min/aver 0.715  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       39065000    78130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31308e+04    1.22243e+05    8.23367e+04    7.38585e+03   -2.34914e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57993e+04    7.34126e+05    1.13235e+06   -7.81236e+04   -9.42683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31654e+04   -7.31790e+06    1.49755e+06   -5.82035e+06    7.47932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08846e+02   -2.24245e+02   -2.59087e+01    5.93777e-06


DD  step 39069999  vol min/aver 0.707  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       39070000    78140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34580e+04    1.23388e+05    8.22416e+04    7.33911e+03   -2.33246e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53774e+04    7.33443e+05    1.13998e+06   -7.82543e+04   -9.43762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26434e+04   -7.32134e+06    1.50169e+06   -5.81964e+06    7.48111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09700e+02   -2.24995e+02    3.86585e+01    5.92229e-06


DD  step 39074999  vol min/aver 0.730  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       39075000    78150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34848e+04    1.23619e+05    8.21116e+04    7.48998e+03   -2.30236e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53528e+04    7.33561e+05    1.14081e+06   -7.82209e+04   -9.43776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29120e+04   -7.31966e+06    1.50162e+06   -5.81804e+06    7.48277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09686e+02   -2.24803e+02   -1.34153e+01    5.99453e-06


DD  step 39079999  vol min/aver 0.716  load imb.: force  3.8%  pme mesh/force 0.567
           Step           Time
       39080000    78160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31967e+04    1.22752e+05    8.22997e+04    7.43692e+03   -2.32340e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57726e+04    7.34159e+05    1.13546e+06   -7.80412e+04   -9.43003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30375e+04   -7.31718e+06    1.50484e+06   -5.81235e+06    7.48437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10349e+02   -2.23773e+02   -2.95938e+01    5.89533e-06


DD  step 39084999  vol min/aver 0.728  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       39085000    78170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36034e+04    1.23247e+05    8.22135e+04    7.19773e+03   -2.27901e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55450e+04    7.32485e+05    1.13629e+06   -7.81866e+04   -9.43126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31148e+04   -7.31854e+06    1.50360e+06   -5.81494e+06    7.48613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10093e+02   -2.24606e+02   -5.55841e+00    5.85869e-06


DD  step 39089999  vol min/aver 0.718  load imb.: force  2.4%  pme mesh/force 0.551
           Step           Time
       39090000    78180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35742e+04    1.22598e+05    8.30636e+04    7.32504e+03   -2.34419e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54821e+04    7.35095e+05    1.13724e+06   -7.81131e+04   -9.43431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29728e+04   -7.31851e+06    1.49859e+06   -5.81992e+06    7.48779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09061e+02   -2.24185e+02   -1.85512e+01    5.99490e-06


DD  step 39094999  vol min/aver 0.714  load imb.: force  3.4%  pme mesh/force 0.552
           Step           Time
       39095000    78190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29634e+04    1.21787e+05    8.25385e+04    7.27897e+03   -2.30210e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56084e+04    7.33074e+05    1.13941e+06   -7.82140e+04   -9.44094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34714e+04   -7.32604e+06    1.50228e+06   -5.82376e+06    7.48953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09821e+02   -2.24764e+02    3.41487e+01    5.91936e-06


DD  step 39099999  vol min/aver 0.711  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       39100000    78200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33144e+04    1.22597e+05    8.24335e+04    7.46722e+03   -2.32302e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57858e+04    7.34323e+05    1.13630e+06   -7.80502e+04   -9.42517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32856e+04   -7.31094e+06    1.50373e+06   -5.80721e+06    7.49115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10121e+02   -2.23824e+02    7.54749e+00    5.92194e-06


DD  step 39104999  vol min/aver 0.713  load imb.: force  3.4%  pme mesh/force 0.550
           Step           Time
       39105000    78210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39593e+04    1.22913e+05    8.24483e+04    7.21930e+03   -2.31938e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55927e+04    7.33374e+05    1.13585e+06   -7.81715e+04   -9.42766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30541e+04   -7.31462e+06    1.50454e+06   -5.81008e+06    7.49288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10287e+02   -2.24519e+02    9.82552e+00    5.96407e-06


DD  step 39109999  vol min/aver 0.725  load imb.: force  2.1%  pme mesh/force 0.549
           Step           Time
       39110000    78220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30668e+04    1.22385e+05    8.24805e+04    7.39966e+03   -2.34273e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55486e+04    7.34223e+05    1.13489e+06   -7.81766e+04   -9.42955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31644e+04   -7.31799e+06    1.50556e+06   -5.81243e+06    7.49449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10499e+02   -2.24549e+02   -4.92772e+00    5.93396e-06


DD  step 39114999  vol min/aver 0.727  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       39115000    78230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38468e+04    1.22575e+05    8.28487e+04    7.22895e+03   -2.31767e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52689e+04    7.33897e+05    1.13954e+06   -7.81953e+04   -9.43153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29916e+04   -7.31471e+06    1.50422e+06   -5.81049e+06    7.49616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10222e+02   -2.24656e+02    6.40092e+00    5.92313e-06

Writing checkpoint, step 39115250 at Mon Jan 16 20:32:32 2023



DD  step 39119999  vol min/aver 0.721  load imb.: force  3.6%  pme mesh/force 0.565
           Step           Time
       39120000    78240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40061e+04    1.22488e+05    8.28374e+04    7.37292e+03   -2.32984e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57367e+04    7.34004e+05    1.13353e+06   -7.81896e+04   -9.42951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28169e+04   -7.31820e+06    1.50243e+06   -5.81577e+06    7.49790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09853e+02   -2.24624e+02   -4.06587e+01    5.86101e-06


DD  step 39124999  vol min/aver 0.724  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       39125000    78250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29053e+04    1.23477e+05    8.18721e+04    7.59693e+03   -2.33619e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55621e+04    7.34240e+05    1.13922e+06   -7.80977e+04   -9.43543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33143e+04   -7.31870e+06    1.50482e+06   -5.81388e+06    7.49962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10346e+02   -2.24097e+02   -1.15920e+01    5.96939e-06


DD  step 39129999  vol min/aver 0.711  load imb.: force  3.7%  pme mesh/force 0.544
           Step           Time
       39130000    78260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34300e+04    1.23574e+05    8.22453e+04    7.32355e+03   -2.31816e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55028e+04    7.34024e+05    1.13996e+06   -7.82935e+04   -9.43828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26165e+04   -7.32108e+06    1.50484e+06   -5.81624e+06    7.50127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10349e+02   -2.25220e+02    2.43739e+01    5.93986e-06


DD  step 39134999  vol min/aver 0.727  load imb.: force  3.0%  pme mesh/force 0.550
           Step           Time
       39135000    78270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35094e+04    1.23116e+05    8.21699e+04    7.42266e+03   -2.33768e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58757e+04    7.35806e+05    1.13872e+06   -7.81433e+04   -9.43343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32955e+04   -7.31504e+06    1.50314e+06   -5.81190e+06    7.50303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09999e+02   -2.24358e+02    4.70549e+01    5.88553e-06


DD  step 39139999  vol min/aver 0.717  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       39140000    78280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36582e+04    1.23794e+05    8.28891e+04    7.28967e+03   -2.33840e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58500e+04    7.33409e+05    1.13511e+06   -7.82241e+04   -9.42813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30898e+04   -7.31465e+06    1.50403e+06   -5.81062e+06    7.50467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10183e+02   -2.24822e+02    1.33743e+01    5.88018e-06


DD  step 39144999  vol min/aver 0.736  load imb.: force  2.2%  pme mesh/force 0.546
           Step           Time
       39145000    78290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34357e+04    1.23087e+05    8.22977e+04    7.22075e+03   -2.35160e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57030e+04    7.33307e+05    1.13686e+06   -7.82385e+04   -9.43552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29026e+04   -7.32246e+06    1.50337e+06   -5.81908e+06    7.50635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10047e+02   -2.24904e+02    2.61870e+01    5.96084e-06


DD  step 39149999  vol min/aver 0.726  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       39150000    78300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37176e+04    1.22827e+05    8.29106e+04    7.49281e+03   -2.33411e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55166e+04    7.35261e+05    1.13259e+06   -7.81262e+04   -9.42364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31102e+04   -7.31168e+06    1.50446e+06   -5.80722e+06    7.50800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10271e+02   -2.24260e+02   -1.58724e+01    5.95897e-06


DD  step 39154999  vol min/aver 0.727  load imb.: force  2.7%  pme mesh/force 0.548
           Step           Time
       39155000    78310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27729e+04    1.22838e+05    8.23242e+04    7.24154e+03   -2.32710e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56766e+04    7.34423e+05    1.13524e+06   -7.81539e+04   -9.42894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30501e+04   -7.31680e+06    1.50607e+06   -5.81072e+06    7.50962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10604e+02   -2.24419e+02   -2.15671e+00    5.97355e-06


DD  step 39159999  vol min/aver 0.723  load imb.: force  3.4%  pme mesh/force 0.571
           Step           Time
       39160000    78320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37016e+04    1.22487e+05    8.24054e+04    7.46584e+03   -2.36285e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55973e+04    7.33833e+05    1.13680e+06   -7.81171e+04   -9.42975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31270e+04   -7.31609e+06    1.50191e+06   -5.81418e+06    7.51134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09745e+02   -2.24207e+02   -3.28268e+01    5.93854e-06


DD  step 39164999  vol min/aver 0.716  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       39165000    78330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36385e+04    1.23565e+05    8.23962e+04    7.46946e+03   -2.30608e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53179e+04    7.33330e+05    1.13766e+06   -7.81849e+04   -9.43557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29984e+04   -7.32044e+06    1.50312e+06   -5.81732e+06    7.51316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09995e+02   -2.24597e+02   -1.98737e+01    5.97074e-06


DD  step 39169999  vol min/aver 0.726  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       39170000    78340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36656e+04    1.22829e+05    8.25312e+04    7.66297e+03   -2.31134e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57270e+04    7.34140e+05    1.13830e+06   -7.82340e+04   -9.43630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32848e+04   -7.31951e+06    1.49971e+06   -5.81980e+06    7.51495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09292e+02   -2.24878e+02    3.89426e+01    5.89009e-06


DD  step 39174999  vol min/aver 0.730  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       39175000    78350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34878e+04    1.21988e+05    8.29622e+04    7.46381e+03   -2.34642e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53004e+04    7.33817e+05    1.13729e+06   -7.81678e+04   -9.43753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28256e+04   -7.32403e+06    1.50348e+06   -5.82055e+06    7.51646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10069e+02   -2.24498e+02   -4.57144e+01    5.94263e-06


DD  step 39179999  vol min/aver 0.725  load imb.: force  2.5%  pme mesh/force 0.548
           Step           Time
       39180000    78360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34112e+04    1.23015e+05    8.17577e+04    7.27187e+03   -2.31906e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56546e+04    7.32586e+05    1.13372e+06   -7.82122e+04   -9.43016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30804e+04   -7.32107e+06    1.50063e+06   -5.82044e+06    7.51833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09482e+02   -2.24753e+02   -4.05780e+01    5.92168e-06


DD  step 39184999  vol min/aver 0.732  load imb.: force  2.2%  pme mesh/force 0.547
           Step           Time
       39185000    78370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40370e+04    1.23937e+05    8.23647e+04    7.38042e+03   -2.32519e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52032e+04    7.32932e+05    1.13716e+06   -7.82280e+04   -9.42990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28039e+04   -7.31556e+06    1.50681e+06   -5.80875e+06    7.51998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10755e+02   -2.24844e+02   -4.15495e+00    5.91379e-06


DD  step 39189999  vol min/aver 0.729  load imb.: force  3.2%  pme mesh/force 0.560
           Step           Time
       39190000    78380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31357e+04    1.24046e+05    8.24203e+04    7.52658e+03   -2.31027e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55206e+04    7.34598e+05    1.13926e+06   -7.81833e+04   -9.43572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31531e+04   -7.31734e+06    1.50609e+06   -5.81126e+06    7.52167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10607e+02   -2.24587e+02    6.42712e+01    5.95198e-06


DD  step 39194999  vol min/aver 0.701  load imb.: force  4.1%  pme mesh/force 0.573
           Step           Time
       39195000    78390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.43605e+04    1.22682e+05    8.25291e+04    7.38950e+03   -2.30501e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56249e+04    7.33976e+05    1.13572e+06   -7.81573e+04   -9.42696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29853e+04   -7.31290e+06    1.50502e+06   -5.80788e+06    7.52333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10386e+02   -2.24438e+02   -9.45953e-01    5.89682e-06


DD  step 39199999  vol min/aver 0.724  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       39200000    78400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34759e+04    1.22483e+05    8.25639e+04    7.30095e+03   -2.29393e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53795e+04    7.33834e+05    1.13832e+06   -7.81530e+04   -9.43326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31467e+04   -7.31785e+06    1.50688e+06   -5.81096e+06    7.52495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10771e+02   -2.24413e+02   -2.19727e+01    5.91243e-06


DD  step 39204999  vol min/aver 0.738  load imb.: force  2.0%  pme mesh/force 0.569
           Step           Time
       39205000    78410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29982e+04    1.23298e+05    8.27037e+04    7.52820e+03   -2.32992e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58107e+04    7.34813e+05    1.13585e+06   -7.82541e+04   -9.42975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27949e+04   -7.31551e+06    1.50053e+06   -5.81498e+06    7.52680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09460e+02   -2.24994e+02    3.59264e+01    5.93773e-06


DD  step 39209999  vol min/aver 0.707  load imb.: force  4.1%  pme mesh/force 0.585
           Step           Time
       39210000    78420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33472e+04    1.23130e+05    8.23545e+04    7.40288e+03   -2.32040e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57145e+04    7.34636e+05    1.13248e+06   -7.81778e+04   -9.42654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26222e+04   -7.31624e+06    1.50326e+06   -5.81298e+06    7.52837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10023e+02   -2.24556e+02   -1.07543e+01    6.02121e-06


DD  step 39214999  vol min/aver 0.719  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       39215000    78430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31097e+04    1.22403e+05    8.26688e+04    7.18057e+03   -2.31819e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56901e+04    7.35770e+05    1.13778e+06   -7.81320e+04   -9.43414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29492e+04   -7.31791e+06    1.50339e+06   -5.81452e+06    7.53002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10050e+02   -2.24293e+02   -1.48650e+01    5.94759e-06


DD  step 39219999  vol min/aver 0.712  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       39220000    78440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38179e+04    1.23773e+05    8.24460e+04    7.41303e+03   -2.34225e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54597e+04    7.33603e+05    1.13095e+06   -7.82297e+04   -9.42329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30189e+04   -7.31446e+06    1.50448e+06   -5.80997e+06    7.53182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10276e+02   -2.24854e+02   -2.71152e+01    5.90654e-06


DD  step 39224999  vol min/aver 0.716  load imb.: force  2.5%  pme mesh/force 0.550
           Step           Time
       39225000    78450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30774e+04    1.23470e+05    8.20318e+04    7.40973e+03   -2.29858e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55437e+04    7.34639e+05    1.13564e+06   -7.81438e+04   -9.42774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31188e+04   -7.31394e+06    1.50322e+06   -5.81073e+06    7.53351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10015e+02   -2.24361e+02    9.03374e+00    5.90995e-06


DD  step 39229999  vol min/aver 0.733  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       39230000    78460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32404e+04    1.23347e+05    8.32193e+04    7.56940e+03   -2.30220e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56195e+04    7.33868e+05    1.13479e+06   -7.82334e+04   -9.42934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29388e+04   -7.31601e+06    1.50444e+06   -5.81157e+06    7.53519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10267e+02   -2.24875e+02    1.15058e+01    5.91565e-06


DD  step 39234999  vol min/aver 0.714  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       39235000    78470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34157e+04    1.23623e+05    8.31169e+04    7.35064e+03   -2.31233e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60416e+04    7.32763e+05    1.13931e+06   -7.81556e+04   -9.43293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31510e+04   -7.31543e+06    1.50541e+06   -5.81002e+06    7.53693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10467e+02   -2.24429e+02    4.88563e+01    5.98149e-06


DD  step 39239999  vol min/aver 0.737  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       39240000    78480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32968e+04    1.22941e+05    8.21158e+04    7.34562e+03   -2.31176e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56220e+04    7.34168e+05    1.14003e+06   -7.82425e+04   -9.43755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32726e+04   -7.32012e+06    1.50355e+06   -5.81657e+06    7.53856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10083e+02   -2.24927e+02    6.34990e+01    5.97044e-06


DD  step 39244999  vol min/aver 0.702  load imb.: force  3.2%  pme mesh/force 0.566
           Step           Time
       39245000    78490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32900e+04    1.23957e+05    8.20841e+04    7.29495e+03   -2.30519e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56087e+04    7.33454e+05    1.13331e+06   -7.81789e+04   -9.42615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26399e+04   -7.31574e+06    1.49929e+06   -5.81645e+06    7.54028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09205e+02   -2.24562e+02   -1.31297e+01    5.96622e-06


DD  step 39249999  vol min/aver 0.723  load imb.: force  2.5%  pme mesh/force 0.551
           Step           Time
       39250000    78500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31093e+04    1.23856e+05    8.25992e+04    7.45982e+03   -2.30944e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55644e+04    7.33971e+05    1.13820e+06   -7.82636e+04   -9.43567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29830e+04   -7.31929e+06    1.50038e+06   -5.81891e+06    7.54192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09430e+02   -2.25048e+02    5.77170e+01    5.92780e-06

Writing checkpoint, step 39251100 at Mon Jan 16 20:47:32 2023



DD  step 39254999  vol min/aver 0.714  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       39255000    78510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33638e+04    1.24323e+05    8.25303e+04    7.40985e+03   -2.33563e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56780e+04    7.33917e+05    1.13509e+06   -7.82097e+04   -9.42930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33782e+04   -7.31517e+06    1.50651e+06   -5.80866e+06    7.54366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10695e+02   -2.24739e+02    1.76634e+01    5.93433e-06


DD  step 39259999  vol min/aver 0.720  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       39260000    78520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32631e+04    1.22872e+05    8.25464e+04    7.40611e+03   -2.30769e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57750e+04    7.34287e+05    1.13601e+06   -7.82395e+04   -9.43351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29745e+04   -7.31969e+06    1.50271e+06   -5.81699e+06    7.54530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09909e+02   -2.24910e+02    1.77722e+01    5.99235e-06


DD  step 39264999  vol min/aver 0.733  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       39265000    78530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36370e+04    1.23148e+05    8.21589e+04    7.51623e+03   -2.34544e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56454e+04    7.34133e+05    1.13845e+06   -7.81764e+04   -9.43001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30885e+04   -7.31386e+06    1.50572e+06   -5.80814e+06    7.54703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10532e+02   -2.24548e+02   -1.07876e+01    5.99106e-06


DD  step 39269999  vol min/aver 0.721  load imb.: force  3.3%  pme mesh/force 0.556
           Step           Time
       39270000    78540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30822e+04    1.24091e+05    8.18106e+04    7.54170e+03   -2.32137e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54674e+04    7.34079e+05    1.13974e+06   -7.81727e+04   -9.43451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28511e+04   -7.31723e+06    1.50233e+06   -5.81490e+06    7.54879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09832e+02   -2.24526e+02   -1.80599e+01    6.00759e-06


DD  step 39274999  vol min/aver 0.736  load imb.: force  2.8%  pme mesh/force 0.548
           Step           Time
       39275000    78550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37984e+04    1.23712e+05    8.21404e+04    7.47732e+03   -2.28289e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58631e+04    7.33657e+05    1.14326e+06   -7.82604e+04   -9.43864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28419e+04   -7.31697e+06    1.50187e+06   -5.81510e+06    7.55048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09738e+02   -2.25030e+02    9.81261e+01    5.93620e-06


DD  step 39279999  vol min/aver 0.712  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       39280000    78560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33268e+04    1.22112e+05    8.26532e+04    7.43064e+03   -2.30656e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56074e+04    7.33490e+05    1.13923e+06   -7.81980e+04   -9.43536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27838e+04   -7.31999e+06    1.50250e+06   -5.81749e+06    7.55205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09866e+02   -2.24672e+02    1.98891e+01    5.91018e-06


DD  step 39284999  vol min/aver 0.718  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       39285000    78570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32018e+04    1.22729e+05    8.23595e+04    7.48944e+03   -2.31746e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60005e+04    7.32506e+05    1.13778e+06   -7.81738e+04   -9.43365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27306e+04   -7.32020e+06    1.50506e+06   -5.81514e+06    7.55371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10396e+02   -2.24533e+02    2.16500e+01    5.93672e-06


DD  step 39289999  vol min/aver 0.738  load imb.: force  2.5%  pme mesh/force 0.548
           Step           Time
       39290000    78580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34619e+04    1.24341e+05    8.27472e+04    7.50675e+03   -2.27805e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59093e+04    7.33390e+05    1.13521e+06   -7.82561e+04   -9.42907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32017e+04   -7.31434e+06    1.50709e+06   -5.80725e+06    7.55561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10814e+02   -2.25005e+02    5.98308e+00    6.00451e-06


DD  step 39294999  vol min/aver 0.740  load imb.: force  2.9%  pme mesh/force 0.556
           Step           Time
       39295000    78590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36792e+04    1.22875e+05    8.22443e+04    7.43698e+03   -2.32715e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53482e+04    7.34177e+05    1.13668e+06   -7.81396e+04   -9.43340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29508e+04   -7.31942e+06    1.49950e+06   -5.81992e+06    7.55719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09247e+02   -2.24337e+02   -2.87991e+01    5.93190e-06


DD  step 39299999  vol min/aver 0.727  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       39300000    78600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31482e+04    1.23423e+05    8.26315e+04    7.33290e+03   -2.30874e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56321e+04    7.34029e+05    1.13632e+06   -7.81121e+04   -9.42617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28703e+04   -7.31198e+06    1.49869e+06   -5.81330e+06    7.55886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09080e+02   -2.24179e+02    2.06757e+01    5.93234e-06


DD  step 39304999  vol min/aver 0.736  load imb.: force  4.5%  pme mesh/force 0.573
           Step           Time
       39305000    78610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33711e+04    1.22287e+05    8.24670e+04    7.36787e+03   -2.31834e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56950e+04    7.34881e+05    1.13669e+06   -7.82315e+04   -9.43091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28387e+04   -7.31672e+06    1.50181e+06   -5.81491e+06    7.56058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09725e+02   -2.24864e+02    2.01889e+01    5.94186e-06


DD  step 39309999  vol min/aver 0.744  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       39310000    78620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38100e+04    1.23262e+05    8.24732e+04    7.30123e+03   -2.32838e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53157e+04    7.34262e+05    1.13695e+06   -7.82138e+04   -9.43618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34045e+04   -7.32090e+06    1.50196e+06   -5.81893e+06    7.56235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09756e+02   -2.24762e+02   -2.89698e+01    5.97119e-06


DD  step 39314999  vol min/aver 0.724  load imb.: force  3.5%  pme mesh/force 0.587
           Step           Time
       39315000    78630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33645e+04    1.23268e+05    8.23346e+04    7.20094e+03   -2.29898e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54333e+04    7.33002e+05    1.13452e+06   -7.82820e+04   -9.43238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24340e+04   -7.32208e+06    1.49914e+06   -5.82294e+06    7.56394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09174e+02   -2.25154e+02   -3.10219e+01    5.95555e-06


DD  step 39319999  vol min/aver 0.734  load imb.: force  2.8%  pme mesh/force 0.546
           Step           Time
       39320000    78640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34451e+04    1.23305e+05    8.25963e+04    7.30802e+03   -2.32673e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56868e+04    7.34904e+05    1.13913e+06   -7.81955e+04   -9.43654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26292e+04   -7.31901e+06    1.50528e+06   -5.81373e+06    7.56564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10440e+02   -2.24657e+02    1.22572e+01    5.94695e-06


DD  step 39324999  vol min/aver 0.737  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       39325000    78650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31933e+04    1.23631e+05    8.25657e+04    7.46406e+03   -2.29510e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56088e+04    7.33454e+05    1.13987e+06   -7.82847e+04   -9.43272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29454e+04   -7.31523e+06    1.50233e+06   -5.81290e+06    7.56727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09831e+02   -2.25169e+02    2.56832e+01    6.00382e-06


DD  step 39329999  vol min/aver 0.724  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       39330000    78660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35847e+04    1.23138e+05    8.24340e+04    7.36524e+03   -2.30288e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54323e+04    7.33845e+05    1.14120e+06   -7.81616e+04   -9.43188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27566e+04   -7.31331e+06    1.50383e+06   -5.80948e+06    7.56907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10141e+02   -2.24463e+02    9.73001e+00    5.96525e-06


DD  step 39334999  vol min/aver 0.739  load imb.: force  2.8%  pme mesh/force 0.547
           Step           Time
       39335000    78670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29172e+04    1.23020e+05    8.26594e+04    7.47214e+03   -2.30472e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56373e+04    7.34792e+05    1.13492e+06   -7.82243e+04   -9.43468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28909e+04   -7.32165e+06    1.50465e+06   -5.81700e+06    7.57064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10310e+02   -2.24823e+02    9.45493e+00    5.97406e-06


DD  step 39339999  vol min/aver 0.726  load imb.: force  2.1%  pme mesh/force 0.551
           Step           Time
       39340000    78680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32859e+04    1.23337e+05    8.22212e+04    7.45200e+03   -2.29604e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55360e+04    7.34642e+05    1.13208e+06   -7.81189e+04   -9.42749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29673e+04   -7.31705e+06    1.50522e+06   -5.81183e+06    7.57234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10427e+02   -2.24218e+02   -3.44127e+01    6.01536e-06


DD  step 39344999  vol min/aver 0.732  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       39345000    78690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39971e+04    1.23370e+05    8.28016e+04    7.45152e+03   -2.31263e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54761e+04    7.33305e+05    1.12909e+06   -7.81071e+04   -9.41938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32231e+04   -7.31190e+06    1.50543e+06   -5.80647e+06    7.57403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10472e+02   -2.24150e+02   -6.85892e+01    5.94020e-06


DD  step 39349999  vol min/aver 0.731  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       39350000    78700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37500e+04    1.22495e+05    8.21940e+04    7.30773e+03   -2.30313e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56809e+04    7.35368e+05    1.13746e+06   -7.81951e+04   -9.43371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30327e+04   -7.31764e+06    1.50467e+06   -5.81297e+06    7.57571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10315e+02   -2.24655e+02    2.64482e+01    6.00514e-06


DD  step 39354999  vol min/aver 0.720  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       39355000    78710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35016e+04    1.23818e+05    8.28397e+04    7.54138e+03   -2.32200e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54725e+04    7.32696e+05    1.13153e+06   -7.80945e+04   -9.42026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31481e+04   -7.31103e+06    1.50326e+06   -5.80777e+06    7.57746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10024e+02   -2.24078e+02   -6.32177e+01    6.01076e-06


DD  step 39359999  vol min/aver 0.718  load imb.: force  2.8%  pme mesh/force 0.552
           Step           Time
       39360000    78720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36248e+04    1.21972e+05    8.28721e+04    7.51874e+03   -2.30578e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54295e+04    7.33745e+05    1.13609e+06   -7.82006e+04   -9.43103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28282e+04   -7.31820e+06    1.50172e+06   -5.81648e+06    7.57904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09707e+02   -2.24686e+02   -4.83702e+01    5.86741e-06


DD  step 39364999  vol min/aver 0.726  load imb.: force  2.2%  pme mesh/force 0.551
           Step           Time
       39365000    78730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35653e+04    1.22577e+05    8.24073e+04    7.26807e+03   -2.32793e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56524e+04    7.33612e+05    1.13555e+06   -7.81530e+04   -9.43378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29414e+04   -7.32164e+06    1.50352e+06   -5.81812e+06    7.58072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10077e+02   -2.24413e+02   -1.88822e+01    6.05856e-06


DD  step 39369999  vol min/aver 0.718  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       39370000    78740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40442e+04    1.23308e+05    8.22397e+04    7.28197e+03   -2.32308e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54840e+04    7.32691e+05    1.13204e+06   -7.81767e+04   -9.42344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28943e+04   -7.31487e+06    1.50154e+06   -5.81333e+06    7.58248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09669e+02   -2.24549e+02   -3.50479e+01    5.98041e-06


DD  step 39374999  vol min/aver 0.711  load imb.: force  4.5%  pme mesh/force 0.576
           Step           Time
       39375000    78750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31947e+04    1.24508e+05    8.25616e+04    7.52568e+03   -2.32112e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58055e+04    7.32628e+05    1.13543e+06   -7.81290e+04   -9.42944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31529e+04   -7.31597e+06    1.50350e+06   -5.81247e+06    7.58416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10073e+02   -2.24276e+02    1.51428e+01    5.99226e-06


DD  step 39379999  vol min/aver 0.699  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       39380000    78760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38065e+04    1.23099e+05    8.26692e+04    7.15038e+03   -2.30030e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57389e+04    7.34500e+05    1.13590e+06   -7.81388e+04   -9.43194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30397e+04   -7.31718e+06    1.50263e+06   -5.81455e+06    7.58580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09894e+02   -2.24332e+02   -2.46391e+01    5.93279e-06


DD  step 39384999  vol min/aver 0.720  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       39385000    78770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33884e+04    1.23161e+05    8.21529e+04    7.27866e+03   -2.31392e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54594e+04    7.33977e+05    1.13432e+06   -7.81304e+04   -9.42620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31798e+04   -7.31456e+06    1.49915e+06   -5.81541e+06    7.58749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09177e+02   -2.24284e+02   -3.34414e+01    5.94416e-06

Writing checkpoint, step 39386750 at Mon Jan 16 21:02:32 2023



DD  step 39389999  vol min/aver 0.727  load imb.: force  3.1%  pme mesh/force 0.559
           Step           Time
       39390000    78780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35598e+04    1.24155e+05    8.23693e+04    7.44461e+03   -2.34017e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58319e+04    7.32376e+05    1.13850e+06   -7.81322e+04   -9.43036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29649e+04   -7.31469e+06    1.50704e+06   -5.80765e+06    7.58923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10803e+02   -2.24294e+02    9.21991e+00    6.02359e-06


DD  step 39394999  vol min/aver 0.735  load imb.: force  3.6%  pme mesh/force 0.567
           Step           Time
       39395000    78790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33926e+04    1.23147e+05    8.21605e+04    7.35327e+03   -2.30798e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55860e+04    7.33522e+05    1.14005e+06   -7.82319e+04   -9.43794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30899e+04   -7.32094e+06    1.50015e+06   -5.82079e+06    7.59086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09382e+02   -2.24866e+02    2.32240e+01    5.95987e-06


DD  step 39399999  vol min/aver 0.725  load imb.: force  3.5%  pme mesh/force 0.566
           Step           Time
       39400000    78800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38668e+04    1.22676e+05    8.21016e+04    7.61445e+03   -2.30636e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57834e+04    7.34335e+05    1.13994e+06   -7.81657e+04   -9.43796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32104e+04   -7.31966e+06    1.50248e+06   -5.81718e+06    7.59253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09863e+02   -2.24486e+02    4.99497e+01    5.99237e-06


DD  step 39404999  vol min/aver 0.723  load imb.: force  3.9%  pme mesh/force 0.578
           Step           Time
       39405000    78810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37784e+04    1.24333e+05    8.22564e+04    7.45467e+03   -2.27285e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55017e+04    7.32798e+05    1.13529e+06   -7.81868e+04   -9.42880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30911e+04   -7.31521e+06    1.50454e+06   -5.81067e+06    7.59425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10287e+02   -2.24608e+02    1.89652e+01    5.87878e-06


DD  step 39409999  vol min/aver 0.722  load imb.: force  3.2%  pme mesh/force 0.561
           Step           Time
       39410000    78820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27582e+04    1.23047e+05    8.22262e+04    7.13451e+03   -2.31844e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58246e+04    7.34373e+05    1.13799e+06   -7.81189e+04   -9.43691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25959e+04   -7.32227e+06    1.50425e+06   -5.81802e+06    7.59582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10227e+02   -2.24218e+02    3.53668e+00    5.95888e-06


DD  step 39414999  vol min/aver 0.721  load imb.: force  5.2%  pme mesh/force 0.588
           Step           Time
       39415000    78830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35335e+04    1.23975e+05    8.20363e+04    7.26575e+03   -2.34171e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52559e+04    7.33446e+05    1.13781e+06   -7.81659e+04   -9.43777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28122e+04   -7.32322e+06    1.50185e+06   -5.82137e+06    7.59764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09733e+02   -2.24488e+02   -3.72652e+01    5.92829e-06


DD  step 39419999  vol min/aver 0.719  load imb.: force  3.4%  pme mesh/force 0.563
           Step           Time
       39420000    78840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26526e+04    1.23304e+05    8.25642e+04    7.21628e+03   -2.32677e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58192e+04    7.34082e+05    1.13450e+06   -7.82285e+04   -9.43278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25815e+04   -7.32156e+06    1.49952e+06   -5.82204e+06    7.59924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09252e+02   -2.24847e+02   -1.23610e+01    5.97640e-06


DD  step 39424999  vol min/aver 0.721  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       39425000    78850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35743e+04    1.23157e+05    8.30407e+04    7.51599e+03   -2.31783e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56387e+04    7.34868e+05    1.13556e+06   -7.81941e+04   -9.42939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31838e+04   -7.31422e+06    1.50222e+06   -5.81200e+06    7.60099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09809e+02   -2.24649e+02    5.27904e+00    6.03884e-06


DD  step 39429999  vol min/aver 0.734  load imb.: force  3.1%  pme mesh/force 0.552
           Step           Time
       39430000    78860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28365e+04    1.24389e+05    8.28526e+04    7.35216e+03   -2.32825e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56922e+04    7.34262e+05    1.13939e+06   -7.81900e+04   -9.43482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29633e+04   -7.31656e+06    1.50421e+06   -5.81235e+06    7.60272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10219e+02   -2.24626e+02    4.09462e+01    5.99145e-06


DD  step 39434999  vol min/aver 0.739  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       39435000    78870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32690e+04    1.22838e+05    8.21364e+04    7.66615e+03   -2.31050e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59115e+04    7.34375e+05    1.13791e+06   -7.81736e+04   -9.43406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29563e+04   -7.31828e+06    1.50242e+06   -5.81585e+06    7.60431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09851e+02   -2.24532e+02    4.59722e+01    5.99725e-06


DD  step 39439999  vol min/aver 0.717  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       39440000    78880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32714e+04    1.21863e+05    8.25807e+04    7.45042e+03   -2.30185e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56509e+04    7.33361e+05    1.13590e+06   -7.82265e+04   -9.43379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30220e+04   -7.32193e+06    1.50112e+06   -5.82081e+06    7.60590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09582e+02   -2.24836e+02   -2.29666e+01    5.94154e-06


DD  step 39444999  vol min/aver 0.711  load imb.: force  3.3%  pme mesh/force 0.569
           Step           Time
       39445000    78890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33491e+04    1.23597e+05    8.19252e+04    7.50695e+03   -2.31684e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54600e+04    7.33524e+05    1.13939e+06   -7.81738e+04   -9.43786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27577e+04   -7.32169e+06    1.49857e+06   -5.82312e+06    7.60772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09056e+02   -2.24533e+02    3.48953e+01    5.94968e-06


DD  step 39449999  vol min/aver 0.716  load imb.: force  4.0%  pme mesh/force 0.573
           Step           Time
       39450000    78900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30633e+04    1.23076e+05    8.25432e+04    7.44099e+03   -2.32764e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56772e+04    7.33305e+05    1.13748e+06   -7.81604e+04   -9.43124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32193e+04   -7.31687e+06    1.50570e+06   -5.81117e+06    7.60934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10526e+02   -2.24456e+02    2.66382e+01    5.97216e-06


DD  step 39454999  vol min/aver 0.740  load imb.: force  2.6%  pme mesh/force 0.546
           Step           Time
       39455000    78910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40392e+04    1.23034e+05    8.23329e+04    7.25457e+03   -2.31577e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57611e+04    7.33965e+05    1.13674e+06   -7.81669e+04   -9.42896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32375e+04   -7.31393e+06    1.50422e+06   -5.80971e+06    7.61103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10221e+02   -2.24493e+02    1.56482e+01    5.90451e-06


DD  step 39459999  vol min/aver 0.727  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       39460000    78920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30461e+04    1.22676e+05    8.26044e+04    7.26076e+03   -2.31570e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58029e+04    7.33872e+05    1.14326e+06   -7.82378e+04   -9.44038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27130e+04   -7.32054e+06    1.50095e+06   -5.81959e+06    7.61274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09547e+02   -2.24900e+02    8.91611e+01    5.94599e-06


DD  step 39464999  vol min/aver 0.729  load imb.: force  3.0%  pme mesh/force 0.551
           Step           Time
       39465000    78930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34447e+04    1.24090e+05    8.25370e+04    7.40701e+03   -2.34002e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56075e+04    7.33015e+05    1.13793e+06   -7.81568e+04   -9.42925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31932e+04   -7.31358e+06    1.50227e+06   -5.81131e+06    7.61438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09819e+02   -2.24435e+02   -2.39948e+01    5.97273e-06


DD  step 39469999  vol min/aver 0.722  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       39470000    78940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39661e+04    1.22666e+05    8.21850e+04    7.46158e+03   -2.32720e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54896e+04    7.34264e+05    1.13852e+06   -7.81501e+04   -9.43510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28057e+04   -7.31917e+06    1.50266e+06   -5.81650e+06    7.61601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09901e+02   -2.24397e+02   -1.71910e+01    5.95198e-06


DD  step 39474999  vol min/aver 0.731  load imb.: force  3.5%  pme mesh/force 0.566
           Step           Time
       39475000    78950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37805e+04    1.23326e+05    8.24084e+04    7.61959e+03   -2.29040e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55039e+04    7.33042e+05    1.13979e+06   -7.82201e+04   -9.43606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31378e+04   -7.31858e+06    1.50273e+06   -5.81586e+06    7.61775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09914e+02   -2.24799e+02    6.54385e+00    5.96386e-06


DD  step 39479999  vol min/aver 0.733  load imb.: force  2.8%  pme mesh/force 0.550
           Step           Time
       39480000    78960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36512e+04    1.23738e+05    8.19746e+04    7.18589e+03   -2.29493e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55409e+04    7.33695e+05    1.13544e+06   -7.81839e+04   -9.43013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31899e+04   -7.31684e+06    1.50338e+06   -5.81346e+06    7.61944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10048e+02   -2.24591e+02   -7.72780e+00    5.95238e-06


DD  step 39484999  vol min/aver 0.737  load imb.: force  2.9%  pme mesh/force 0.543
           Step           Time
       39485000    78970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35013e+04    1.23683e+05    8.22531e+04    7.29524e+03   -2.32472e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56276e+04    7.34710e+05    1.13677e+06   -7.81719e+04   -9.43007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30711e+04   -7.31457e+06    1.50322e+06   -5.81135e+06    7.62113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10016e+02   -2.24522e+02    2.80802e+01    5.93904e-06


DD  step 39489999  vol min/aver 0.722  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       39490000    78980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35681e+04    1.22843e+05    8.27353e+04    7.37715e+03   -2.34023e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57375e+04    7.34457e+05    1.13778e+06   -7.82454e+04   -9.43675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33722e+04   -7.32053e+06    1.50165e+06   -5.81888e+06    7.62293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09691e+02   -2.24944e+02    1.87260e+01    5.97554e-06


DD  step 39494999  vol min/aver 0.709  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       39495000    78990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39917e+04    1.23540e+05    8.29284e+04    7.42203e+03   -2.34850e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52057e+04    7.34428e+05    1.13638e+06   -7.81989e+04   -9.43321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34065e+04   -7.31759e+06    1.50480e+06   -5.81279e+06    7.62450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10341e+02   -2.24677e+02   -5.39099e+01    5.90550e-06


DD  step 39499999  vol min/aver 0.721  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       39500000    79000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35261e+04    1.23352e+05    8.24812e+04    7.43738e+03   -2.34495e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53734e+04    7.32892e+05    1.13341e+06   -7.81820e+04   -9.42691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31074e+04   -7.31696e+06    1.50260e+06   -5.81437e+06    7.62618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09887e+02   -2.24580e+02   -4.94742e+01    6.01127e-06


DD  step 39504999  vol min/aver 0.712  load imb.: force  2.5%  pme mesh/force 0.551
           Step           Time
       39505000    79010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31677e+04    1.23279e+05    8.20108e+04    7.37330e+03   -2.32417e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54637e+04    7.34068e+05    1.13623e+06   -7.81990e+04   -9.43098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28054e+04   -7.31802e+06    1.50538e+06   -5.81264e+06    7.62787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10461e+02   -2.24677e+02    1.08814e+01    5.89899e-06


DD  step 39509999  vol min/aver 0.722  load imb.: force  4.1%  pme mesh/force 0.581
           Step           Time
       39510000    79020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30516e+04    1.22261e+05    8.23611e+04    7.28810e+03   -2.35822e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57530e+04    7.34317e+05    1.14356e+06   -7.82616e+04   -9.44275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29676e+04   -7.32304e+06    1.50160e+06   -5.82144e+06    7.62955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09681e+02   -2.25037e+02    7.32872e+01    5.97692e-06


DD  step 39514999  vol min/aver 0.736  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       39515000    79030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39983e+04    1.22083e+05    8.22222e+04    7.32891e+03   -2.32399e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55774e+04    7.34263e+05    1.13635e+06   -7.81192e+04   -9.42977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31550e+04   -7.31615e+06    1.50437e+06   -5.81178e+06    7.63123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10253e+02   -2.24220e+02   -3.46564e+01    5.86277e-06


DD  step 39519999  vol min/aver 0.718  load imb.: force  2.6%  pme mesh/force 0.548
           Step           Time
       39520000    79040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36658e+04    1.23327e+05    8.25974e+04    7.20723e+03   -2.29838e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55295e+04    7.34717e+05    1.12710e+06   -7.81445e+04   -9.41794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33791e+04   -7.31155e+06    1.50209e+06   -5.80946e+06    7.63298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09782e+02   -2.24365e+02   -7.65464e+01    5.89001e-06

Writing checkpoint, step 39522300 at Mon Jan 16 21:17:32 2023



DD  step 39524999  vol min/aver 0.720  load imb.: force  3.2%  pme mesh/force 0.560
           Step           Time
       39525000    79050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33093e+04    1.23164e+05    8.23117e+04    7.24312e+03   -2.32879e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56447e+04    7.34333e+05    1.13660e+06   -7.81744e+04   -9.43541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32259e+04   -7.32104e+06    1.50401e+06   -5.81702e+06    7.63464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10179e+02   -2.24536e+02   -1.74463e+01    5.91801e-06


DD  step 39529999  vol min/aver 0.733  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       39530000    79060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34527e+04    1.23737e+05    8.25171e+04    7.46184e+03   -2.35119e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53779e+04    7.34197e+05    1.13502e+06   -7.81477e+04   -9.42785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30203e+04   -7.31473e+06    1.50475e+06   -5.80998e+06    7.63640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10331e+02   -2.24383e+02   -1.42426e+01    5.93644e-06


DD  step 39534999  vol min/aver 0.738  load imb.: force  3.8%  pme mesh/force 0.574
           Step           Time
       39535000    79070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40596e+04    1.23937e+05    8.25231e+04    7.50835e+03   -2.32665e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55784e+04    7.32725e+05    1.13424e+06   -7.82476e+04   -9.42566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27088e+04   -7.31389e+06    1.50565e+06   -5.80825e+06    7.63804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10516e+02   -2.24956e+02   -2.26964e+01    5.85704e-06


DD  step 39539999  vol min/aver 0.726  load imb.: force  4.8%  pme mesh/force 0.577
           Step           Time
       39540000    79080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38838e+04    1.23379e+05    8.23124e+04    7.51946e+03   -2.32279e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55555e+04    7.34898e+05    1.13093e+06   -7.81610e+04   -9.42225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29240e+04   -7.31223e+06    1.50560e+06   -5.80663e+06    7.63972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10507e+02   -2.24460e+02   -3.79830e+01    5.98915e-06


DD  step 39544999  vol min/aver 0.709  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       39545000    79090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36831e+04    1.23161e+05    8.25740e+04    7.25284e+03   -2.34651e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56930e+04    7.33710e+05    1.13813e+06   -7.82723e+04   -9.43243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28328e+04   -7.31713e+06    1.50378e+06   -5.81335e+06    7.64138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10131e+02   -2.25098e+02    1.79197e+01    5.90138e-06


DD  step 39549999  vol min/aver 0.714  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       39550000    79100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36844e+04    1.23146e+05    8.21375e+04    7.41174e+03   -2.31257e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55318e+04    7.33992e+05    1.13349e+06   -7.81088e+04   -9.42705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29492e+04   -7.31594e+06    1.50033e+06   -5.81561e+06    7.64308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09420e+02   -2.24160e+02   -4.95868e+01    5.98013e-06


DD  step 39554999  vol min/aver 0.713  load imb.: force  2.9%  pme mesh/force 0.550
           Step           Time
       39555000    79110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39615e+04    1.23347e+05    8.22859e+04    7.31333e+03   -2.35660e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57040e+04    7.33398e+05    1.13217e+06   -7.81113e+04   -9.42396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33817e+04   -7.31408e+06    1.50686e+06   -5.80722e+06    7.64473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10766e+02   -2.24175e+02   -3.56245e+01    5.96596e-06


DD  step 39559999  vol min/aver 0.729  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       39560000    79120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37473e+04    1.22654e+05    8.18004e+04    7.39434e+03   -2.32839e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54809e+04    7.33089e+05    1.13631e+06   -7.82978e+04   -9.43411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27144e+04   -7.32251e+06    1.49830e+06   -5.82421e+06    7.64654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09000e+02   -2.25245e+02    9.68109e-01    5.94133e-06


DD  step 39564999  vol min/aver 0.726  load imb.: force  3.3%  pme mesh/force 0.563
           Step           Time
       39565000    79130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34069e+04    1.22790e+05    8.22089e+04    7.27614e+03   -2.32253e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56611e+04    7.34425e+05    1.13700e+06   -7.81830e+04   -9.43097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34282e+04   -7.31618e+06    1.50148e+06   -5.81470e+06    7.64820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09657e+02   -2.24586e+02    1.60892e+01    5.93747e-06


DD  step 39569999  vol min/aver 0.708  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       39570000    79140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27048e+04    1.23184e+05    8.26707e+04    7.27592e+03   -2.32656e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57755e+04    7.33865e+05    1.13451e+06   -7.81439e+04   -9.42624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34572e+04   -7.31421e+06    1.49972e+06   -5.81449e+06    7.64975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09293e+02   -2.24361e+02   -1.11339e+01    5.93167e-06


DD  step 39574999  vol min/aver 0.699  load imb.: force  4.3%  pme mesh/force 0.566
           Step           Time
       39575000    79150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29174e+04    1.23235e+05    8.22095e+04    7.42100e+03   -2.32031e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53838e+04    7.33348e+05    1.13444e+06   -7.81631e+04   -9.42943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32902e+04   -7.31855e+06    1.50728e+06   -5.81127e+06    7.65158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10853e+02   -2.24471e+02   -2.03102e+01    5.89719e-06


DD  step 39579999  vol min/aver 0.710  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       39580000    79160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34300e+04    1.23097e+05    8.28044e+04    7.41703e+03   -2.32890e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54618e+04    7.32886e+05    1.13727e+06   -7.82664e+04   -9.43572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31347e+04   -7.32177e+06    1.50374e+06   -5.81802e+06    7.65333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10123e+02   -2.25065e+02   -1.17155e+01    5.94250e-06


DD  step 39584999  vol min/aver 0.715  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       39585000    79170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40595e+04    1.23211e+05    8.24942e+04    7.29621e+03   -2.33019e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55757e+04    7.32714e+05    1.13877e+06   -7.81439e+04   -9.43524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30028e+04   -7.31956e+06    1.49915e+06   -5.82040e+06    7.65500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09177e+02   -2.24361e+02    1.97148e+01    5.93633e-06


DD  step 39589999  vol min/aver 0.725  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       39590000    79180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39557e+04    1.23798e+05    8.24531e+04    7.38311e+03   -2.32004e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56413e+04    7.32053e+05    1.13459e+06   -7.82093e+04   -9.42411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31951e+04   -7.31245e+06    1.50025e+06   -5.81219e+06    7.65672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09403e+02   -2.24737e+02   -1.25202e+01    5.98738e-06


DD  step 39594999  vol min/aver 0.709  load imb.: force  3.3%  pme mesh/force 0.569
           Step           Time
       39595000    79190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33491e+04    1.23752e+05    8.20571e+04    7.42680e+03   -2.31173e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58002e+04    7.32667e+05    1.14002e+06   -7.82894e+04   -9.43650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27013e+04   -7.32013e+06    1.50282e+06   -5.81732e+06    7.65837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09933e+02   -2.25197e+02    8.36944e+01    5.89914e-06


DD  step 39599999  vol min/aver 0.703  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       39600000    79200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33190e+04    1.21911e+05    8.23410e+04    7.49520e+03   -2.31902e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58347e+04    7.33162e+05    1.13842e+06   -7.82190e+04   -9.43662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28580e+04   -7.32269e+06    1.50110e+06   -5.82159e+06    7.66011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09578e+02   -2.24792e+02    1.81610e+01    5.94578e-06


DD  step 39604999  vol min/aver 0.714  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       39605000    79210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37002e+04    1.23242e+05    8.24751e+04    7.32836e+03   -2.31875e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55287e+04    7.34170e+05    1.13543e+06   -7.81535e+04   -9.42610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30932e+04   -7.31248e+06    1.50372e+06   -5.80876e+06    7.66180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10118e+02   -2.24416e+02    1.02522e+01    5.94963e-06


DD  step 39609999  vol min/aver 0.705  load imb.: force  3.3%  pme mesh/force 0.574
           Step           Time
       39610000    79220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32773e+04    1.22681e+05    8.17700e+04    7.29747e+03   -2.30211e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58419e+04    7.33897e+05    1.13922e+06   -7.83720e+04   -9.43647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27499e+04   -7.32113e+06    1.50075e+06   -5.82038e+06    7.66350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09505e+02   -2.25672e+02    7.47220e+01    5.92515e-06


DD  step 39614999  vol min/aver 0.726  load imb.: force  3.9%  pme mesh/force 0.579
           Step           Time
       39615000    79230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38771e+04    1.23337e+05    8.23929e+04    7.25316e+03   -2.33246e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60099e+04    7.32048e+05    1.13468e+06   -7.81778e+04   -9.42987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31496e+04   -7.31863e+06    1.50418e+06   -5.81445e+06    7.66515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10213e+02   -2.24556e+02   -1.28287e+00    5.91237e-06


DD  step 39619999  vol min/aver 0.695  load imb.: force  4.6%  pme mesh/force 0.573
           Step           Time
       39620000    79240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30528e+04    1.23744e+05    8.23066e+04    7.54635e+03   -2.32310e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54787e+04    7.33078e+05    1.13427e+06   -7.81859e+04   -9.42900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31442e+04   -7.31779e+06    1.50077e+06   -5.81703e+06    7.66686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09509e+02   -2.24602e+02   -4.95480e+01    5.91237e-06


DD  step 39624999  vol min/aver 0.703  load imb.: force  3.1%  pme mesh/force 0.581
           Step           Time
       39625000    79250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32618e+04    1.23487e+05    8.24807e+04    7.50179e+03   -2.32052e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55971e+04    7.33780e+05    1.13426e+06   -7.81749e+04   -9.43060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32606e+04   -7.31835e+06    1.50323e+06   -5.81512e+06    7.66854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10018e+02   -2.24539e+02   -8.12454e-01    5.85841e-06


DD  step 39629999  vol min/aver 0.724  load imb.: force  2.7%  pme mesh/force 0.548
           Step           Time
       39630000    79260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33876e+04    1.23521e+05    8.24278e+04    7.38177e+03   -2.35159e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58480e+04    7.34593e+05    1.14186e+06   -7.83083e+04   -9.43973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30961e+04   -7.31943e+06    1.50819e+06   -5.81124e+06    7.67026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11041e+02   -2.25305e+02    8.30125e+01    5.87469e-06


DD  step 39634999  vol min/aver 0.709  load imb.: force  4.4%  pme mesh/force 0.583
           Step           Time
       39635000    79270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37667e+04    1.23476e+05    8.23644e+04    7.47358e+03   -2.33681e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54668e+04    7.32944e+05    1.13655e+06   -7.81599e+04   -9.42362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29667e+04   -7.31014e+06    1.50369e+06   -5.80645e+06    7.67191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10113e+02   -2.24453e+02   -1.46713e+00    5.94503e-06


DD  step 39639999  vol min/aver 0.718  load imb.: force  3.5%  pme mesh/force 0.565
           Step           Time
       39640000    79280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29128e+04    1.23401e+05    8.20875e+04    7.27576e+03   -2.29744e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54421e+04    7.32981e+05    1.13477e+06   -7.82560e+04   -9.43270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34456e+04   -7.32162e+06    1.50492e+06   -5.81670e+06    7.67354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10366e+02   -2.25005e+02   -1.77188e+01    5.90901e-06


DD  step 39644999  vol min/aver 0.692  load imb.: force  3.5%  pme mesh/force 0.563
           Step           Time
       39645000    79290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39040e+04    1.23130e+05    8.24595e+04    7.37652e+03   -2.32993e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55675e+04    7.32299e+05    1.13166e+06   -7.80797e+04   -9.42638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30841e+04   -7.31828e+06    1.50086e+06   -5.81742e+06    7.67525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09528e+02   -2.23993e+02   -6.39245e+01    5.85998e-06


DD  step 39649999  vol min/aver 0.692  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       39650000    79300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35526e+04    1.23397e+05    8.22819e+04    7.35529e+03   -2.29881e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54221e+04    7.33722e+05    1.13545e+06   -7.82982e+04   -9.43377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27226e+04   -7.32115e+06    1.50029e+06   -5.82087e+06    7.67696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09410e+02   -2.25247e+02   -1.40009e+01    5.89618e-06


DD  step 39654999  vol min/aver 0.718  load imb.: force  3.3%  pme mesh/force 0.573
           Step           Time
       39655000    79310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32325e+04    1.23727e+05    8.23328e+04    7.37356e+03   -2.34513e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58063e+04    7.33944e+05    1.13627e+06   -7.81895e+04   -9.43108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29677e+04   -7.31707e+06    1.50083e+06   -5.81624e+06    7.67867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09522e+02   -2.24623e+02    2.10218e+01    5.88711e-06

Writing checkpoint, step 39657600 at Mon Jan 16 21:32:32 2023



DD  step 39659999  vol min/aver 0.725  load imb.: force  2.7%  pme mesh/force 0.577
           Step           Time
       39660000    79320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40882e+04    1.23108e+05    8.25908e+04    7.61059e+03   -2.30757e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57019e+04    7.32720e+05    1.14017e+06   -7.81248e+04   -9.43758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30684e+04   -7.31972e+06    1.50498e+06   -5.81474e+06    7.68024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10379e+02   -2.24252e+02    5.01288e+00    5.83667e-06


DD  step 39664999  vol min/aver 0.724  load imb.: force  3.6%  pme mesh/force 0.579
           Step           Time
       39665000    79330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37152e+04    1.23130e+05    8.22423e+04    7.51256e+03   -2.31868e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58602e+04    7.33245e+05    1.12591e+06   -7.81703e+04   -9.41559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33792e+04   -7.31195e+06    1.50152e+06   -5.81043e+06    7.68199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09665e+02   -2.24513e+02   -7.79921e+01    5.93224e-06


DD  step 39669999  vol min/aver 0.703  load imb.: force  2.7%  pme mesh/force 0.541
           Step           Time
       39670000    79340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33086e+04    1.23280e+05    8.22894e+04    7.45651e+03   -2.30744e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57496e+04    7.33306e+05    1.13818e+06   -7.81476e+04   -9.43313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32472e+04   -7.31753e+06    1.50274e+06   -5.81480e+06    7.68362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09916e+02   -2.24383e+02    2.76139e+01    5.91827e-06


DD  step 39674999  vol min/aver 0.706  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       39675000    79350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33522e+04    1.23242e+05    8.23361e+04    7.31339e+03   -2.33260e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55232e+04    7.33921e+05    1.13817e+06   -7.82305e+04   -9.43178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30052e+04   -7.31647e+06    1.50386e+06   -5.81261e+06    7.68530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10147e+02   -2.24858e+02    1.35060e+01    5.90319e-06


DD  step 39679999  vol min/aver 0.705  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       39680000    79360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32018e+04    1.23549e+05    8.27241e+04    7.16958e+03   -2.30939e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59017e+04    7.32959e+05    1.13276e+06   -7.81828e+04   -9.42450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27481e+04   -7.31476e+06    1.50303e+06   -5.81174e+06    7.68698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09975e+02   -2.24584e+02    2.29468e+01    5.95398e-06


DD  step 39684999  vol min/aver 0.725  load imb.: force  3.8%  pme mesh/force 0.563
           Step           Time
       39685000    79370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35276e+04    1.22212e+05    8.20267e+04    7.27980e+03   -2.29986e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53967e+04    7.34677e+05    1.13725e+06   -7.82075e+04   -9.43381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30099e+04   -7.31964e+06    1.50394e+06   -5.81570e+06    7.68861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10164e+02   -2.24727e+02   -6.52667e+00    5.93621e-06


DD  step 39689999  vol min/aver 0.687  load imb.: force  3.5%  pme mesh/force 0.572
           Step           Time
       39690000    79380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39517e+04    1.22946e+05    8.20150e+04    7.50396e+03   -2.28145e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55608e+04    7.32673e+05    1.12926e+06   -7.82009e+04   -9.42309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27634e+04   -7.31743e+06    1.50143e+06   -5.81600e+06    7.69035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09646e+02   -2.24688e+02   -6.59619e+01    5.91991e-06


DD  step 39694999  vol min/aver 0.723  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       39695000    79390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32648e+04    1.22622e+05    8.24114e+04    7.37056e+03   -2.32427e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56465e+04    7.34166e+05    1.13522e+06   -7.81935e+04   -9.43152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29963e+04   -7.31925e+06    1.49991e+06   -5.81934e+06    7.69202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09332e+02   -2.24646e+02   -2.42245e+01    5.89003e-06


DD  step 39699999  vol min/aver 0.692  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       39700000    79400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28866e+04    1.22244e+05    8.21971e+04    7.28488e+03   -2.29782e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56926e+04    7.34382e+05    1.13714e+06   -7.81590e+04   -9.43153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26740e+04   -7.31816e+06    1.50508e+06   -5.81308e+06    7.69354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10400e+02   -2.24448e+02    3.08221e+01    5.95199e-06


DD  step 39704999  vol min/aver 0.741  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       39705000    79410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35671e+04    1.23009e+05    8.25409e+04    7.58480e+03   -2.36057e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55987e+04    7.33607e+05    1.13772e+06   -7.81438e+04   -9.43056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30823e+04   -7.31559e+06    1.50209e+06   -5.81350e+06    7.69528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09782e+02   -2.24361e+02    1.49225e+01    5.89607e-06


DD  step 39709999  vol min/aver 0.731  load imb.: force  3.7%  pme mesh/force 0.569
           Step           Time
       39710000    79420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32429e+04    1.22616e+05    8.19957e+04    7.16377e+03   -2.31545e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57632e+04    7.33560e+05    1.13744e+06   -7.81842e+04   -9.43604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25089e+04   -7.32309e+06    1.49794e+06   -5.82515e+06    7.69702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08926e+02   -2.24592e+02   -3.24040e+01    5.91888e-06


DD  step 39714999  vol min/aver 0.714  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       39715000    79430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33038e+04    1.23736e+05    8.23109e+04    7.45451e+03   -2.31786e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55112e+04    7.33375e+05    1.13891e+06   -7.82697e+04   -9.43632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30295e+04   -7.32014e+06    1.50440e+06   -5.81574e+06    7.69871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10258e+02   -2.25084e+02    2.02816e+01    5.85038e-06


DD  step 39719999  vol min/aver 0.730  load imb.: force  4.4%  pme mesh/force 0.585
           Step           Time
       39720000    79440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35204e+04    1.23441e+05    8.20832e+04    7.41113e+03   -2.32769e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58031e+04    7.32149e+05    1.13257e+06   -7.80955e+04   -9.42948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33401e+04   -7.32053e+06    1.50054e+06   -5.81999e+06    7.70037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09463e+02   -2.24084e+02   -8.38646e+01    5.91630e-06


DD  step 39724999  vol min/aver 0.699  load imb.: force  3.6%  pme mesh/force 0.570
           Step           Time
       39725000    79450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39105e+04    1.23848e+05    8.20978e+04    7.34797e+03   -2.33172e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55924e+04    7.33798e+05    1.13702e+06   -7.81528e+04   -9.42955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30184e+04   -7.31439e+06    1.50507e+06   -5.80932e+06    7.70223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10397e+02   -2.24412e+02    1.89026e+00    5.93458e-06


DD  step 39729999  vol min/aver 0.723  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       39730000    79460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33275e+04    1.22727e+05    8.22058e+04    7.42388e+03   -2.29459e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57141e+04    7.33676e+05    1.14134e+06   -7.81791e+04   -9.43456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31247e+04   -7.31615e+06    1.50294e+06   -5.81321e+06    7.70375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09957e+02   -2.24563e+02    6.86785e+01    5.87847e-06


DD  step 39734999  vol min/aver 0.718  load imb.: force  3.4%  pme mesh/force 0.584
           Step           Time
       39735000    79470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32405e+04    1.23144e+05    8.17754e+04    7.26478e+03   -2.31348e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56547e+04    7.33372e+05    1.13228e+06   -7.81884e+04   -9.42876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28604e+04   -7.32049e+06    1.50113e+06   -5.81936e+06    7.70547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09584e+02   -2.24617e+02   -3.51530e+01    5.97361e-06


DD  step 39739999  vol min/aver 0.738  load imb.: force  2.5%  pme mesh/force 0.543
           Step           Time
       39740000    79480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34022e+04    1.23321e+05    8.21162e+04    7.51873e+03   -2.33265e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56578e+04    7.32650e+05    1.13520e+06   -7.82626e+04   -9.42620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31656e+04   -7.31476e+06    1.49939e+06   -5.81537e+06    7.70723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09225e+02   -2.25043e+02   -5.05612e+00    5.88453e-06


DD  step 39744999  vol min/aver 0.713  load imb.: force  3.3%  pme mesh/force 0.558
           Step           Time
       39745000    79490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31772e+04    1.23645e+05    8.20911e+04    7.12985e+03   -2.29709e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59563e+04    7.32841e+05    1.13748e+06   -7.82530e+04   -9.43529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29703e+04   -7.32122e+06    1.50138e+06   -5.81984e+06    7.70899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09635e+02   -2.24988e+02    4.96958e+01    5.90729e-06


DD  step 39749999  vol min/aver 0.723  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       39750000    79500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31136e+04    1.22848e+05    8.25261e+04    7.52951e+03   -2.30227e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54730e+04    7.33147e+05    1.14010e+06   -7.82021e+04   -9.43424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34556e+04   -7.31727e+06    1.50249e+06   -5.81478e+06    7.71051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09865e+02   -2.24695e+02    4.44291e+01    5.89225e-06


DD  step 39754999  vol min/aver 0.715  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       39755000    79510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35077e+04    1.22686e+05    8.27903e+04    7.58701e+03   -2.30697e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58144e+04    7.33269e+05    1.13987e+06   -7.82005e+04   -9.42910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26017e+04   -7.31224e+06    1.50552e+06   -5.80672e+06    7.71216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10490e+02   -2.24686e+02    8.22894e+01    5.93376e-06


DD  step 39759999  vol min/aver 0.715  load imb.: force  3.3%  pme mesh/force 0.570
           Step           Time
       39760000    79520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36068e+04    1.23194e+05    8.22741e+04    7.26898e+03   -2.32069e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52500e+04    7.32777e+05    1.13441e+06   -7.81826e+04   -9.43319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29717e+04   -7.32283e+06    1.49976e+06   -5.82307e+06    7.71391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09302e+02   -2.24584e+02   -8.22364e+01    5.92253e-06


DD  step 39764999  vol min/aver 0.733  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       39765000    79530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35434e+04    1.22705e+05    8.26513e+04    7.26226e+03   -2.33754e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56658e+04    7.32478e+05    1.13804e+06   -7.82414e+04   -9.43362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26923e+04   -7.32020e+06    1.50306e+06   -5.81714e+06    7.71561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09982e+02   -2.24921e+02    2.06728e+01    5.91368e-06


DD  step 39769999  vol min/aver 0.725  load imb.: force  3.6%  pme mesh/force 0.557
           Step           Time
       39770000    79540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30020e+04    1.23948e+05    8.27113e+04    7.47848e+03   -2.30227e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56932e+04    7.32415e+05    1.13819e+06   -7.82921e+04   -9.43172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29663e+04   -7.31664e+06    1.50234e+06   -5.81430e+06    7.71734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09834e+02   -2.25212e+02    3.58176e+01    5.87848e-06


DD  step 39774999  vol min/aver 0.709  load imb.: force  3.4%  pme mesh/force 0.569
           Step           Time
       39775000    79550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35238e+04    1.23074e+05    8.21860e+04    7.17654e+03   -2.30946e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55794e+04    7.32753e+05    1.13733e+06   -7.82427e+04   -9.43767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26285e+04   -7.32475e+06    1.50535e+06   -5.81941e+06    7.71896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10454e+02   -2.24928e+02   -2.84333e+01    5.89644e-06


DD  step 39779999  vol min/aver 0.721  load imb.: force  3.0%  pme mesh/force 0.571
           Step           Time
       39780000    79560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29995e+04    1.23129e+05    8.27271e+04    7.54200e+03   -2.33050e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57119e+04    7.32362e+05    1.13738e+06   -7.81787e+04   -9.43324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30930e+04   -7.31978e+06    1.50203e+06   -5.81776e+06    7.72068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09769e+02   -2.24561e+02    1.97173e+01    5.94107e-06


DD  step 39784999  vol min/aver 0.722  load imb.: force  2.7%  pme mesh/force 0.574
           Step           Time
       39785000    79570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31600e+04    1.24088e+05    8.21372e+04    7.49092e+03   -2.30389e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57003e+04    7.33012e+05    1.13554e+06   -7.82564e+04   -9.42768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29537e+04   -7.31489e+06    1.50289e+06   -5.81201e+06    7.72234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09946e+02   -2.25007e+02    4.05640e+01    5.85980e-06


DD  step 39789999  vol min/aver 0.725  load imb.: force  3.3%  pme mesh/force 0.572
           Step           Time
       39790000    79580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41124e+04    1.23015e+05    8.25667e+04    7.35081e+03   -2.34008e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53616e+04    7.32277e+05    1.13537e+06   -7.81449e+04   -9.42972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28254e+04   -7.31839e+06    1.50247e+06   -5.81591e+06    7.72389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09862e+02   -2.24367e+02   -4.39981e+01    5.99458e-06

Writing checkpoint, step 39793000 at Mon Jan 16 21:47:32 2023



DD  step 39794999  vol min/aver 0.720  load imb.: force  3.4%  pme mesh/force 0.566
           Step           Time
       39795000    79590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33542e+04    1.22557e+05    8.21904e+04    7.27279e+03   -2.32157e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57750e+04    7.34708e+05    1.13178e+06   -7.81823e+04   -9.42657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29679e+04   -7.31737e+06    1.50535e+06   -5.81202e+06    7.72561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10454e+02   -2.24582e+02   -2.09094e+01    5.93737e-06


DD  step 39799999  vol min/aver 0.707  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       39800000    79600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35668e+04    1.22713e+05    8.25334e+04    7.41996e+03   -2.32646e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55579e+04    7.33201e+05    1.13460e+06   -7.82355e+04   -9.42699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28512e+04   -7.31605e+06    1.50283e+06   -5.81323e+06    7.72736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09934e+02   -2.24887e+02   -1.64215e+01    5.90546e-06


DD  step 39804999  vol min/aver 0.701  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       39805000    79610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28539e+04    1.21756e+05    8.28443e+04    7.50153e+03   -2.33023e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56047e+04    7.32610e+05    1.13289e+06   -7.81798e+04   -9.43065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31247e+04   -7.32295e+06    1.50014e+06   -5.82280e+06    7.72897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09381e+02   -2.24567e+02   -4.81698e+01    5.89346e-06


DD  step 39809999  vol min/aver 0.716  load imb.: force  2.1%  pme mesh/force 0.548
           Step           Time
       39810000    79620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36361e+04    1.22659e+05    8.21931e+04    7.70824e+03   -2.30040e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53233e+04    7.32934e+05    1.13610e+06   -7.82828e+04   -9.43538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26686e+04   -7.32345e+06    1.49788e+06   -5.82557e+06    7.73070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08913e+02   -2.25159e+02   -5.12427e+01    5.89114e-06


DD  step 39814999  vol min/aver 0.717  load imb.: force  3.7%  pme mesh/force 0.578
           Step           Time
       39815000    79630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36842e+04    1.23337e+05    8.24809e+04    7.13875e+03   -2.32081e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52680e+04    7.32738e+05    1.13335e+06   -7.81516e+04   -9.42572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31998e+04   -7.31588e+06    1.50200e+06   -5.81388e+06    7.73239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09763e+02   -2.24405e+02   -3.88441e+01    5.86465e-06


DD  step 39819999  vol min/aver 0.716  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       39820000    79640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40175e+04    1.23226e+05    8.23318e+04    7.36396e+03   -2.33073e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56495e+04    7.33248e+05    1.13706e+06   -7.80766e+04   -9.43195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25936e+04   -7.31784e+06    1.50251e+06   -5.81533e+06    7.73415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09868e+02   -2.23975e+02   -4.57236e+01    5.91523e-06


DD  step 39824999  vol min/aver 0.735  load imb.: force  3.2%  pme mesh/force 0.572
           Step           Time
       39825000    79650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37487e+04    1.22521e+05    8.22721e+04    7.19661e+03   -2.33265e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60019e+04    7.32482e+05    1.13579e+06   -7.82199e+04   -9.42554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32805e+04   -7.31379e+06    1.50412e+06   -5.80967e+06    7.73573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10200e+02   -2.24797e+02   -2.44690e+01    5.85087e-06


DD  step 39829999  vol min/aver 0.717  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       39830000    79660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33010e+04    1.22919e+05    8.22997e+04    7.54547e+03   -2.31370e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54847e+04    7.32810e+05    1.13865e+06   -7.82681e+04   -9.43125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26359e+04   -7.31700e+06    1.50181e+06   -5.81520e+06    7.73746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09724e+02   -2.25074e+02    2.15595e+01    5.94816e-06


DD  step 39834999  vol min/aver 0.718  load imb.: force  2.4%  pme mesh/force 0.574
           Step           Time
       39835000    79670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37710e+04    1.23716e+05    8.19490e+04    7.43211e+03   -2.31303e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54328e+04    7.33319e+05    1.13783e+06   -7.81955e+04   -9.43139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33497e+04   -7.31592e+06    1.50235e+06   -5.81357e+06    7.73918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09836e+02   -2.24658e+02    1.00634e+01    5.88448e-06


DD  step 39839999  vol min/aver 0.720  load imb.: force  3.8%  pme mesh/force 0.589
           Step           Time
       39840000    79680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34175e+04    1.24277e+05    8.22477e+04    7.40624e+03   -2.28159e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56503e+04    7.31779e+05    1.13767e+06   -7.81609e+04   -9.43152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28517e+04   -7.31719e+06    1.50624e+06   -5.81094e+06    7.74076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10639e+02   -2.24459e+02    1.16538e+01    5.96408e-06


DD  step 39844999  vol min/aver 0.732  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       39845000    79690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37093e+04    1.22800e+05    8.25823e+04    7.40453e+03   -2.30804e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53746e+04    7.32313e+05    1.13928e+06   -7.82113e+04   -9.43703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30200e+04   -7.32184e+06    1.50212e+06   -5.81971e+06    7.74248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09789e+02   -2.24748e+02   -2.40261e+01    5.83732e-06


DD  step 39849999  vol min/aver 0.728  load imb.: force  3.5%  pme mesh/force 0.559
           Step           Time
       39850000    79700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34105e+04    1.23702e+05    8.24254e+04    7.28421e+03   -2.29550e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56255e+04    7.33393e+05    1.13982e+06   -7.81705e+04   -9.43542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31362e+04   -7.31775e+06    1.50204e+06   -5.81571e+06    7.74418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09771e+02   -2.24514e+02    2.46504e+01    5.92437e-06


DD  step 39854999  vol min/aver 0.712  load imb.: force  4.7%  pme mesh/force 0.577
           Step           Time
       39855000    79710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31568e+04    1.22650e+05    8.20844e+04    7.35183e+03   -2.27843e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57588e+04    7.32706e+05    1.13660e+06   -7.81726e+04   -9.43347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32623e+04   -7.32085e+06    1.49781e+06   -5.82305e+06    7.74584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08899e+02   -2.24526e+02   -2.35580e+01    5.88684e-06


DD  step 39859999  vol min/aver 0.718  load imb.: force  3.0%  pme mesh/force 0.575
           Step           Time
       39860000    79720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33510e+04    1.22716e+05    8.23920e+04    7.30991e+03   -2.31948e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56406e+04    7.33848e+05    1.13720e+06   -7.81690e+04   -9.43221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27647e+04   -7.31835e+06    1.50005e+06   -5.81830e+06    7.74754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09361e+02   -2.24505e+02    2.58786e+01    5.92363e-06


DD  step 39864999  vol min/aver 0.727  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
       39865000    79730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35842e+04    1.23278e+05    8.24533e+04    7.26375e+03   -2.32132e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56179e+04    7.33480e+05    1.13456e+06   -7.81388e+04   -9.42856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30493e+04   -7.31664e+06    1.50243e+06   -5.81420e+06    7.74922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09853e+02   -2.24332e+02    1.44537e+01    5.88786e-06


DD  step 39869999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       39870000    79740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30728e+04    1.22219e+05    8.19435e+04    7.19903e+03   -2.29653e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57047e+04    7.34860e+05    1.14160e+06   -7.82144e+04   -9.44027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26754e+04   -7.32218e+06    1.49934e+06   -5.82285e+06    7.75091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09214e+02   -2.24766e+02    8.18406e+01    5.84018e-06


DD  step 39874999  vol min/aver 0.694  load imb.: force  5.1%  pme mesh/force 0.602
           Step           Time
       39875000    79750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32554e+04    1.23044e+05    8.28088e+04    7.30439e+03   -2.29860e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58750e+04    7.33126e+05    1.13712e+06   -7.81901e+04   -9.43026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29795e+04   -7.31593e+06    1.50149e+06   -5.81445e+06    7.75262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09658e+02   -2.24627e+02    2.14609e+01    5.87635e-06


DD  step 39879999  vol min/aver 0.705  load imb.: force  3.0%  pme mesh/force 0.583
           Step           Time
       39880000    79760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29994e+04    1.23688e+05    8.23649e+04    7.57873e+03   -2.30944e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55819e+04    7.33699e+05    1.14098e+06   -7.82565e+04   -9.44035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26798e+04   -7.32213e+06    1.50548e+06   -5.81665e+06    7.75427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10481e+02   -2.25007e+02    3.93590e+01    5.88529e-06


DD  step 39884999  vol min/aver 0.726  load imb.: force  3.5%  pme mesh/force 0.558
           Step           Time
       39885000    79770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30178e+04    1.23580e+05    8.22708e+04    7.26730e+03   -2.32915e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56654e+04    7.33513e+05    1.13222e+06   -7.82195e+04   -9.43008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26307e+04   -7.32143e+06    1.50161e+06   -5.81982e+06    7.75590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09684e+02   -2.24795e+02   -3.33315e+01    5.84046e-06


DD  step 39889999  vol min/aver 0.687  load imb.: force  3.2%  pme mesh/force 0.553
           Step           Time
       39890000    79780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32037e+04    1.22645e+05    8.23549e+04    7.25926e+03   -2.32415e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56801e+04    7.33979e+05    1.13830e+06   -7.81670e+04   -9.43437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31977e+04   -7.31915e+06    1.50126e+06   -5.81789e+06    7.75764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09612e+02   -2.24494e+02    1.51384e+01    5.89531e-06


DD  step 39894999  vol min/aver 0.702  load imb.: force  4.4%  pme mesh/force 0.580
           Step           Time
       39895000    79790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36281e+04    1.22699e+05    8.24364e+04    7.33266e+03   -2.34539e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58127e+04    7.33748e+05    1.13647e+06   -7.81163e+04   -9.42632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32294e+04   -7.31253e+06    1.50462e+06   -5.80791e+06    7.75924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10303e+02   -2.24203e+02    1.21938e+01    5.87226e-06


DD  step 39899999  vol min/aver 0.721  load imb.: force  3.4%  pme mesh/force 0.575
           Step           Time
       39900000    79800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29876e+04    1.22944e+05    8.23618e+04    7.28136e+03   -2.30074e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56746e+04    7.34664e+05    1.13358e+06   -7.82202e+04   -9.43227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28088e+04   -7.32120e+06    1.50135e+06   -5.81985e+06    7.76088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09630e+02   -2.24799e+02   -5.11414e+00    5.93440e-06


DD  step 39904999  vol min/aver 0.700  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       39905000    79810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34095e+04    1.22694e+05    8.19831e+04    7.40164e+03   -2.31840e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56992e+04    7.33885e+05    1.13819e+06   -7.81750e+04   -9.43643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30351e+04   -7.32149e+06    1.49998e+06   -5.82151e+06    7.76266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09348e+02   -2.24540e+02   -1.99391e+01    5.92667e-06


DD  step 39909999  vol min/aver 0.727  load imb.: force  3.3%  pme mesh/force 0.577
           Step           Time
       39910000    79820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35909e+04    1.23660e+05    8.21504e+04    7.35008e+03   -2.27332e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53866e+04    7.33882e+05    1.13472e+06   -7.81997e+04   -9.42636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31233e+04   -7.31344e+06    1.50209e+06   -5.81135e+06    7.76444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09782e+02   -2.24682e+02   -3.04490e+01    5.91149e-06


DD  step 39914999  vol min/aver 0.726  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       39915000    79830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41695e+04    1.22595e+05    8.21152e+04    7.35771e+03   -2.32348e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56116e+04    7.33223e+05    1.13675e+06   -7.82130e+04   -9.42847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28236e+04   -7.31528e+06    1.50243e+06   -5.81285e+06    7.76603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09853e+02   -2.24758e+02    2.69274e+01    5.84283e-06


DD  step 39919999  vol min/aver 0.716  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       39920000    79840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32551e+04    1.23054e+05    8.23730e+04    7.55288e+03   -2.32268e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56587e+04    7.33704e+05    1.13281e+06   -7.81215e+04   -9.42577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28797e+04   -7.31583e+06    1.49787e+06   -5.81796e+06    7.76770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08912e+02   -2.24233e+02   -1.90592e+01    5.88072e-06


DD  step 39924999  vol min/aver 0.722  load imb.: force  3.9%  pme mesh/force 0.610
           Step           Time
       39925000    79850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33209e+04    1.24185e+05    8.28673e+04    7.20462e+03   -2.30453e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55976e+04    7.33672e+05    1.13306e+06   -7.82661e+04   -9.42634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30142e+04   -7.31473e+06    1.50672e+06   -5.80801e+06    7.76937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10737e+02   -2.25063e+02    1.46005e+00    5.94189e-06

Writing checkpoint, step 39928200 at Mon Jan 16 22:02:32 2023



DD  step 39929999  vol min/aver 0.717  load imb.: force  3.6%  pme mesh/force 0.579
           Step           Time
       39930000    79860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36566e+04    1.22950e+05    8.21552e+04    7.34945e+03   -2.30830e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55774e+04    7.34212e+05    1.13792e+06   -7.82050e+04   -9.43478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31578e+04   -7.31908e+06    1.50705e+06   -5.81203e+06    7.77095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10806e+02   -2.24712e+02    1.63239e+01    5.91848e-06


DD  step 39934999  vol min/aver 0.721  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       39935000    79870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28066e+04    1.23219e+05    8.24846e+04    7.43384e+03   -2.30623e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58860e+04    7.34316e+05    1.13779e+06   -7.82146e+04   -9.43337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32027e+04   -7.31751e+06    1.50216e+06   -5.81535e+06    7.77265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09797e+02   -2.24767e+02    4.61313e+01    5.92506e-06


DD  step 39939999  vol min/aver 0.715  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       39940000    79880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30582e+04    1.22607e+05    8.20399e+04    7.45076e+03   -2.28731e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52879e+04    7.32088e+05    1.13641e+06   -7.81511e+04   -9.43215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28673e+04   -7.32137e+06    1.49766e+06   -5.82371e+06    7.77428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08868e+02   -2.24403e+02   -4.66599e+01    5.80474e-06


DD  step 39944999  vol min/aver 0.709  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       39945000    79890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36378e+04    1.22945e+05    8.24479e+04    7.49658e+03   -2.30984e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54319e+04    7.34038e+05    1.13771e+06   -7.81728e+04   -9.43372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27109e+04   -7.31857e+06    1.50143e+06   -5.81714e+06    7.77607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09647e+02   -2.24527e+02    2.92600e+01    5.89746e-06


DD  step 39949999  vol min/aver 0.722  load imb.: force  2.3%  pme mesh/force 0.550
           Step           Time
       39950000    79900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33131e+04    1.23318e+05    8.24414e+04    7.30806e+03   -2.32572e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52752e+04    7.33198e+05    1.13562e+06   -7.82865e+04   -9.43478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28410e+04   -7.32301e+06    1.49915e+06   -5.82386e+06    7.77773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09177e+02   -2.25180e+02   -7.85814e+01    5.88088e-06


DD  step 39954999  vol min/aver 0.721  load imb.: force  4.6%  pme mesh/force 0.580
           Step           Time
       39955000    79910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33756e+04    1.23338e+05    8.23340e+04    7.62311e+03   -2.30930e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56654e+04    7.33317e+05    1.14064e+06   -7.82442e+04   -9.43720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31177e+04   -7.31912e+06    1.50024e+06   -5.81888e+06    7.77941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09401e+02   -2.24937e+02    6.76023e+01    5.96108e-06


DD  step 39959999  vol min/aver 0.729  load imb.: force  3.3%  pme mesh/force 0.568
           Step           Time
       39960000    79920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36683e+04    1.22311e+05    8.22411e+04    7.45173e+03   -2.31903e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58489e+04    7.33414e+05    1.14301e+06   -7.81798e+04   -9.44112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30412e+04   -7.32150e+06    1.50265e+06   -5.81886e+06    7.78108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09897e+02   -2.24567e+02    2.83088e+01    5.95826e-06


DD  step 39964999  vol min/aver 0.701  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       39965000    79930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37574e+04    1.23010e+05    8.23648e+04    7.45586e+03   -2.31891e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56367e+04    7.34894e+05    1.13469e+06   -7.82198e+04   -9.42725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30105e+04   -7.31384e+06    1.50530e+06   -5.80854e+06    7.78282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10443e+02   -2.24797e+02    2.93521e+01    5.89311e-06


DD  step 39969999  vol min/aver 0.726  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       39970000    79940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34875e+04    1.23269e+05    8.19740e+04    7.55549e+03   -2.30083e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55081e+04    7.35724e+05    1.14424e+06   -7.82020e+04   -9.44513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29239e+04   -7.32166e+06    1.50286e+06   -5.81880e+06    7.78451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09941e+02   -2.24695e+02    5.66289e+01    5.91514e-06


DD  step 39974999  vol min/aver 0.711  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       39975000    79950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.25880e+04    1.23273e+05    8.27164e+04    7.40296e+03   -2.30700e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58655e+04    7.35525e+05    1.12573e+06   -7.80967e+04   -9.41427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30402e+04   -7.30930e+06    1.50107e+06   -5.80823e+06    7.78616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09572e+02   -2.24091e+02   -4.46987e+01    5.88018e-06


DD  step 39979999  vol min/aver 0.730  load imb.: force  2.9%  pme mesh/force 0.550
           Step           Time
       39980000    79960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37287e+04    1.23656e+05    8.21744e+04    7.38912e+03   -2.30332e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57243e+04    7.34752e+05    1.13259e+06   -7.80815e+04   -9.42129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31934e+04   -7.30919e+06    1.50746e+06   -5.80174e+06    7.78783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10889e+02   -2.24004e+02   -1.39748e+00    5.95022e-06


DD  step 39984999  vol min/aver 0.735  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       39985000    79970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40340e+04    1.23000e+05    8.26265e+04    7.33543e+03   -2.29581e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51574e+04    7.34204e+05    1.13517e+06   -7.81841e+04   -9.42978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28804e+04   -7.31652e+06    1.50240e+06   -5.81412e+06    7.78956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09847e+02   -2.24592e+02   -3.52391e+01    5.87779e-06


DD  step 39989999  vol min/aver 0.711  load imb.: force  2.8%  pme mesh/force 0.575
           Step           Time
       39990000    79980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31069e+04    1.23930e+05    8.21326e+04    7.51662e+03   -2.30263e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55112e+04    7.32392e+05    1.13611e+06   -7.81925e+04   -9.42755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33958e+04   -7.31467e+06    1.50574e+06   -5.80894e+06    7.79127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10535e+02   -2.24640e+02    3.17961e+01    5.92285e-06


DD  step 39994999  vol min/aver 0.731  load imb.: force  3.3%  pme mesh/force 0.574
           Step           Time
       39995000    79990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35689e+04    1.23666e+05    8.23320e+04    7.62292e+03   -2.31491e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55238e+04    7.33841e+05    1.13474e+06   -7.81816e+04   -9.42658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32028e+04   -7.31342e+06    1.50587e+06   -5.80754e+06    7.79298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10563e+02   -2.24578e+02   -3.40886e+01    5.93548e-06


DD  step 39999999  vol min/aver 0.724  load imb.: force  3.3%  pme mesh/force 0.575
           Step           Time
       40000000    80000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33334e+04    1.22988e+05    8.21445e+04    7.34761e+03   -2.30524e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58386e+04    7.34034e+05    1.13414e+06   -7.81761e+04   -9.42554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29506e+04   -7.31399e+06    1.50345e+06   -5.81053e+06    7.79462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10064e+02   -2.24546e+02   -1.72818e+00    5.87360e-06


DD  step 40004999  vol min/aver 0.719  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       40005000    80010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34824e+04    1.23042e+05    8.24330e+04    7.41496e+03   -2.29996e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56262e+04    7.34545e+05    1.13520e+06   -7.80865e+04   -9.42967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30218e+04   -7.31599e+06    1.50294e+06   -5.81304e+06    7.79624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09958e+02   -2.24032e+02   -4.28158e+01    5.90722e-06


DD  step 40009999  vol min/aver 0.723  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       40010000    80020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34382e+04    1.22152e+05    8.23740e+04    7.46928e+03   -2.34841e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56066e+04    7.34261e+05    1.13802e+06   -7.81854e+04   -9.43482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25151e+04   -7.32065e+06    1.50032e+06   -5.82033e+06    7.79799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09418e+02   -2.24599e+02    3.10423e+01    5.84860e-06


DD  step 40014999  vol min/aver 0.721  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       40015000    80030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34458e+04    1.23474e+05    8.20722e+04    7.22980e+03   -2.31398e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58341e+04    7.33727e+05    1.13571e+06   -7.81255e+04   -9.42794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28547e+04   -7.31486e+06    1.50397e+06   -5.81089e+06    7.79956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10171e+02   -2.24256e+02   -6.28387e-01    5.91061e-06


DD  step 40019999  vol min/aver 0.735  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       40020000    80040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38927e+04    1.23440e+05    8.21645e+04    7.42676e+03   -2.28653e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55245e+04    7.32314e+05    1.13799e+06   -7.82010e+04   -9.43255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26455e+04   -7.31822e+06    1.50185e+06   -5.81637e+06    7.80125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09733e+02   -2.24689e+02   -2.98721e-01    5.85429e-06


DD  step 40024999  vol min/aver 0.723  load imb.: force  3.5%  pme mesh/force 0.567
           Step           Time
       40025000    80050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33869e+04    1.23709e+05    8.20072e+04    7.39916e+03   -2.31033e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57375e+04    7.34355e+05    1.13777e+06   -7.81866e+04   -9.43286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28575e+04   -7.31692e+06    1.50647e+06   -5.81046e+06    7.80293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10685e+02   -2.24607e+02    4.32740e+01    5.85979e-06


DD  step 40029999  vol min/aver 0.716  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       40030000    80060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30486e+04    1.23315e+05    8.22097e+04    7.37819e+03   -2.30734e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57075e+04    7.33219e+05    1.13437e+06   -7.81430e+04   -9.43172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26671e+04   -7.32102e+06    1.50439e+06   -5.81662e+06    7.80452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10257e+02   -2.24356e+02   -2.94772e+01    5.97624e-06


DD  step 40034999  vol min/aver 0.728  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       40035000    80070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32560e+04    1.23592e+05    8.23788e+04    7.46489e+03   -2.30859e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60015e+04    7.33910e+05    1.13784e+06   -7.81592e+04   -9.43439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.36102e+04   -7.31758e+06    1.50275e+06   -5.81483e+06    7.80633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09919e+02   -2.24449e+02   -2.55182e+00    5.81037e-06


DD  step 40039999  vol min/aver 0.726  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       40040000    80080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35346e+04    1.23132e+05    8.22101e+04    7.43322e+03   -2.30533e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56430e+04    7.32854e+05    1.13781e+06   -7.82075e+04   -9.43481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27982e+04   -7.32066e+06    1.50563e+06   -5.81502e+06    7.80785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10513e+02   -2.24726e+02    1.02021e+01    5.87173e-06


DD  step 40044999  vol min/aver 0.718  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       40045000    80090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36850e+04    1.23962e+05    8.22459e+04    7.43680e+03   -2.29700e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58319e+04    7.32695e+05    1.13851e+06   -7.81831e+04   -9.43387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26761e+04   -7.31798e+06    1.50589e+06   -5.81209e+06    7.80971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10566e+02   -2.24586e+02    3.97787e+01    5.90600e-06


DD  step 40049999  vol min/aver 0.736  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       40050000    80100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32764e+04    1.24469e+05    8.24831e+04    7.44272e+03   -2.30453e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51392e+04    7.33149e+05    1.13686e+06   -7.82077e+04   -9.43322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29032e+04   -7.31875e+06    1.50171e+06   -5.81704e+06    7.81138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09704e+02   -2.24728e+02   -8.19221e+00    5.89619e-06


DD  step 40054999  vol min/aver 0.722  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       40055000    80110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38031e+04    1.24060e+05    8.20096e+04    7.53010e+03   -2.30777e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55109e+04    7.32790e+05    1.14106e+06   -7.82339e+04   -9.43365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31883e+04   -7.31501e+06    1.50739e+06   -5.80762e+06    7.81303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10876e+02   -2.24878e+02    9.22560e+01    5.91789e-06


DD  step 40059999  vol min/aver 0.731  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       40060000    80120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34764e+04    1.22766e+05    8.22303e+04    7.44297e+03   -2.28808e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59517e+04    7.34248e+05    1.13547e+06   -7.81823e+04   -9.43181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29231e+04   -7.31837e+06    1.50721e+06   -5.81116e+06    7.81463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10839e+02   -2.24582e+02    2.82558e+01    5.91075e-06

Writing checkpoint, step 40063900 at Mon Jan 16 22:17:32 2023



DD  step 40064999  vol min/aver 0.724  load imb.: force  2.7%  pme mesh/force 0.551
           Step           Time
       40065000    80130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33439e+04    1.23752e+05    8.25854e+04    7.51456e+03   -2.31330e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54858e+04    7.33029e+05    1.13425e+06   -7.81608e+04   -9.43055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30033e+04   -7.31888e+06    1.50115e+06   -5.81773e+06    7.81635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09588e+02   -2.24458e+02   -2.93649e+01    5.90514e-06


DD  step 40069999  vol min/aver 0.734  load imb.: force  2.0%  pme mesh/force 0.548
           Step           Time
       40070000    80140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32145e+04    1.23833e+05    8.20502e+04    7.31821e+03   -2.30390e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55467e+04    7.32799e+05    1.13589e+06   -7.81632e+04   -9.42884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32054e+04   -7.31618e+06    1.50238e+06   -5.81380e+06    7.81807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09842e+02   -2.24472e+02    1.78439e+01    5.96360e-06


DD  step 40074999  vol min/aver 0.725  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       40075000    80150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36584e+04    1.23060e+05    8.28058e+04    7.39853e+03   -2.32497e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54529e+04    7.33363e+05    1.13705e+06   -7.81567e+04   -9.42749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30475e+04   -7.31306e+06    1.50067e+06   -5.81239e+06    7.81972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09489e+02   -2.24434e+02   -1.59084e+01    5.90668e-06


DD  step 40079999  vol min/aver 0.732  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       40080000    80160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.43086e+04    1.23044e+05    8.27806e+04    7.45091e+03   -2.32080e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56384e+04    7.33529e+05    1.13567e+06   -7.80868e+04   -9.42830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32946e+04   -7.31387e+06    1.50301e+06   -5.81086e+06    7.82154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09971e+02   -2.24034e+02   -2.10405e+01    5.93986e-06


DD  step 40084999  vol min/aver 0.715  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       40085000    80170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35984e+04    1.23305e+05    8.25387e+04    7.21041e+03   -2.33740e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56712e+04    7.32837e+05    1.13596e+06   -7.82200e+04   -9.42837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29699e+04   -7.31587e+06    1.50564e+06   -5.81023e+06    7.82310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10515e+02   -2.24798e+02   -1.00354e+01    5.88349e-06


DD  step 40089999  vol min/aver 0.722  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       40090000    80180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35614e+04    1.23837e+05    8.23493e+04    7.37880e+03   -2.33277e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55501e+04    7.32509e+05    1.13531e+06   -7.82423e+04   -9.42854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30839e+04   -7.31653e+06    1.50315e+06   -5.81338e+06    7.82487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10002e+02   -2.24926e+02    5.95850e+00    5.88792e-06


DD  step 40094999  vol min/aver 0.736  load imb.: force  2.4%  pme mesh/force 0.546
           Step           Time
       40095000    80190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30217e+04    1.23175e+05    8.19307e+04    7.32345e+03   -2.31096e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55468e+04    7.32116e+05    1.13523e+06   -7.81587e+04   -9.43052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30696e+04   -7.32038e+06    1.50178e+06   -5.81860e+06    7.82642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09718e+02   -2.24446e+02   -3.53474e+01    5.85982e-06


DD  step 40099999  vol min/aver 0.732  load imb.: force  3.3%  pme mesh/force 0.566
           Step           Time
       40100000    80200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34987e+04    1.22855e+05    8.27065e+04    7.47398e+03   -2.32968e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57574e+04    7.33218e+05    1.13716e+06   -7.82001e+04   -9.42782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31813e+04   -7.31347e+06    1.50300e+06   -5.81046e+06    7.82822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09971e+02   -2.24684e+02    4.54274e+01    5.90115e-06


DD  step 40104999  vol min/aver 0.726  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       40105000    80210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32931e+04    1.23517e+05    8.24114e+04    7.29783e+03   -2.30040e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53509e+04    7.33126e+05    1.13734e+06   -7.81715e+04   -9.43324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28423e+04   -7.31924e+06    1.50111e+06   -5.81813e+06    7.82988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09580e+02   -2.24519e+02   -1.93766e+01    5.93514e-06


DD  step 40109999  vol min/aver 0.738  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       40110000    80220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33158e+04    1.23651e+05    8.25791e+04    7.36127e+03   -2.31671e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57349e+04    7.34337e+05    1.13623e+06   -7.81833e+04   -9.43537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27325e+04   -7.32078e+06    1.50558e+06   -5.81520e+06    7.83146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10503e+02   -2.24588e+02   -4.70848e+00    5.88018e-06


DD  step 40114999  vol min/aver 0.718  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       40115000    80230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34213e+04    1.23202e+05    8.24842e+04    7.47588e+03   -2.33230e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57488e+04    7.33448e+05    1.14092e+06   -7.81722e+04   -9.44086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27949e+04   -7.32286e+06    1.49930e+06   -5.82356e+06    7.83319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09206e+02   -2.24524e+02    2.70944e+00    5.90471e-06


DD  step 40119999  vol min/aver 0.710  load imb.: force  3.5%  pme mesh/force 0.570
           Step           Time
       40120000    80240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31289e+04    1.23557e+05    8.20781e+04    7.57932e+03   -2.34462e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57577e+04    7.33415e+05    1.13630e+06   -7.81553e+04   -9.42944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27383e+04   -7.31649e+06    1.50299e+06   -5.81351e+06    7.83484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09967e+02   -2.24427e+02    2.21763e+01    5.86588e-06


DD  step 40124999  vol min/aver 0.729  load imb.: force  3.1%  pme mesh/force 0.571
           Step           Time
       40125000    80250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34893e+04    1.23628e+05    8.27814e+04    7.48803e+03   -2.36053e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57534e+04    7.32716e+05    1.13585e+06   -7.81702e+04   -9.42694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28809e+04   -7.31413e+06    1.50240e+06   -5.81172e+06    7.83653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09847e+02   -2.24512e+02   -3.52099e+01    5.86201e-06


DD  step 40129999  vol min/aver 0.699  load imb.: force  4.0%  pme mesh/force 0.563
           Step           Time
       40130000    80260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38829e+04    1.22932e+05    8.26577e+04    7.29770e+03   -2.35244e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56416e+04    7.33195e+05    1.13835e+06   -7.82344e+04   -9.43393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32877e+04   -7.31845e+06    1.50414e+06   -5.81431e+06    7.83823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10205e+02   -2.24881e+02    2.15853e+01    5.85028e-06


DD  step 40134999  vol min/aver 0.701  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       40135000    80270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30036e+04    1.22753e+05    8.21136e+04    7.40772e+03   -2.32066e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57712e+04    7.34930e+05    1.13534e+06   -7.82321e+04   -9.43104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30662e+04   -7.31809e+06    1.50285e+06   -5.81524e+06    7.83981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09939e+02   -2.24867e+02    2.19521e+00    5.90487e-06


DD  step 40139999  vol min/aver 0.720  load imb.: force  3.6%  pme mesh/force 0.552
           Step           Time
       40140000    80280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35875e+04    1.23754e+05    8.21189e+04    7.28684e+03   -2.31715e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57333e+04    7.33452e+05    1.13885e+06   -7.82194e+04   -9.42922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34138e+04   -7.31242e+06    1.50023e+06   -5.81218e+06    7.84155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09399e+02   -2.24794e+02    6.67003e+01    5.91256e-06


DD  step 40144999  vol min/aver 0.719  load imb.: force  3.3%  pme mesh/force 0.564
           Step           Time
       40145000    80290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32807e+04    1.23706e+05    8.19565e+04    7.58716e+03   -2.33985e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54996e+04    7.34838e+05    1.13693e+06   -7.81965e+04   -9.42964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31132e+04   -7.31432e+06    1.50081e+06   -5.81351e+06    7.84332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09519e+02   -2.24663e+02    5.98930e+01    5.93470e-06


DD  step 40149999  vol min/aver 0.734  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       40150000    80300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35052e+04    1.22441e+05    8.23907e+04    7.40968e+03   -2.31819e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56472e+04    7.34364e+05    1.13622e+06   -7.81915e+04   -9.43696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28780e+04   -7.32348e+06    1.50258e+06   -5.82090e+06    7.84486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09884e+02   -2.24634e+02   -5.30586e+01    5.92465e-06


DD  step 40154999  vol min/aver 0.718  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       40155000    80310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29278e+04    1.24196e+05    8.25978e+04    7.33975e+03   -2.31745e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57677e+04    7.32879e+05    1.14042e+06   -7.83003e+04   -9.43776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28529e+04   -7.32025e+06    1.50202e+06   -5.81823e+06    7.84660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09768e+02   -2.25259e+02    7.32381e+01    5.89803e-06


DD  step 40159999  vol min/aver 0.726  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       40160000    80320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38199e+04    1.22995e+05    8.27245e+04    7.35154e+03   -2.34709e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56212e+04    7.32877e+05    1.13490e+06   -7.81433e+04   -9.42896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29625e+04   -7.31732e+06    1.50485e+06   -5.81247e+06    7.84826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10351e+02   -2.24358e+02   -3.21007e+01    5.90235e-06


DD  step 40164999  vol min/aver 0.718  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       40165000    80330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42655e+04    1.22773e+05    8.23398e+04    7.45362e+03   -2.33202e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54788e+04    7.33268e+05    1.13744e+06   -7.82216e+04   -9.43359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29174e+04   -7.31920e+06    1.50657e+06   -5.81262e+06    7.84992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10707e+02   -2.24807e+02   -4.77992e+01    5.87912e-06


DD  step 40169999  vol min/aver 0.713  load imb.: force  2.7%  pme mesh/force 0.549
           Step           Time
       40170000    80340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33146e+04    1.23748e+05    8.18529e+04    7.32193e+03   -2.31580e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55942e+04    7.34088e+05    1.13593e+06   -7.81278e+04   -9.43042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32068e+04   -7.31665e+06    1.50608e+06   -5.81057e+06    7.85154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10606e+02   -2.24269e+02    2.14496e+00    5.91399e-06


DD  step 40174999  vol min/aver 0.700  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       40175000    80350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33417e+04    1.22552e+05    8.19939e+04    7.19781e+03   -2.33712e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55996e+04    7.34269e+05    1.14127e+06   -7.81259e+04   -9.44420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27871e+04   -7.32668e+06    1.50391e+06   -5.82278e+06    7.85323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10157e+02   -2.24258e+02    1.98655e+01    5.85921e-06


DD  step 40179999  vol min/aver 0.741  load imb.: force  2.9%  pme mesh/force 0.552
           Step           Time
       40180000    80360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35662e+04    1.23765e+05    8.24675e+04    7.53320e+03   -2.36247e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54908e+04    7.33388e+05    1.14274e+06   -7.81874e+04   -9.43362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33402e+04   -7.31315e+06    1.50624e+06   -5.80691e+06    7.85503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10638e+02   -2.24611e+02    5.89814e+01    5.91745e-06


DD  step 40184999  vol min/aver 0.727  load imb.: force  3.7%  pme mesh/force 0.566
           Step           Time
       40185000    80370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27491e+04    1.23954e+05    8.20730e+04    7.36575e+03   -2.28560e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56461e+04    7.32917e+05    1.13432e+06   -7.81204e+04   -9.42774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32953e+04   -7.31640e+06    1.50197e+06   -5.81443e+06    7.85671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09757e+02   -2.24227e+02   -2.02219e+01    5.85392e-06


DD  step 40189999  vol min/aver 0.726  load imb.: force  2.6%  pme mesh/force 0.551
           Step           Time
       40190000    80380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40279e+04    1.23422e+05    8.23362e+04    7.21998e+03   -2.34963e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55319e+04    7.32660e+05    1.13020e+06   -7.81305e+04   -9.42377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33309e+04   -7.31667e+06    1.50114e+06   -5.81553e+06    7.85838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09586e+02   -2.24285e+02   -7.91936e+01    5.89935e-06


DD  step 40194999  vol min/aver 0.719  load imb.: force  3.1%  pme mesh/force 0.556
           Step           Time
       40195000    80390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34911e+04    1.22644e+05    8.21240e+04    7.43379e+03   -2.34598e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56759e+04    7.33652e+05    1.14130e+06   -7.82966e+04   -9.44316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29436e+04   -7.32566e+06    1.50345e+06   -5.82220e+06    7.85998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10064e+02   -2.25238e+02    2.47073e+01    5.81893e-06

Writing checkpoint, step 40199750 at Mon Jan 16 22:32:32 2023



DD  step 40199999  vol min/aver 0.740  load imb.: force  2.9%  pme mesh/force 0.551
           Step           Time
       40200000    80400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38079e+04    1.22109e+05    8.20895e+04    7.40241e+03   -2.32640e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56805e+04    7.33585e+05    1.13314e+06   -7.81986e+04   -9.42796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29634e+04   -7.31865e+06    1.50148e+06   -5.81717e+06    7.86174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09656e+02   -2.24675e+02   -2.17618e+01    5.91084e-06


DD  step 40204999  vol min/aver 0.734  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       40205000    80410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35347e+04    1.22021e+05    8.27998e+04    7.30357e+03   -2.34283e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58211e+04    7.33601e+05    1.13691e+06   -7.81738e+04   -9.43323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26043e+04   -7.32024e+06    1.50398e+06   -5.81625e+06    7.86340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10173e+02   -2.24533e+02   -1.46944e+01    5.80755e-06


DD  step 40209999  vol min/aver 0.723  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       40210000    80420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36190e+04    1.23679e+05    8.21819e+04    7.41877e+03   -2.33668e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53519e+04    7.33542e+05    1.13121e+06   -7.81236e+04   -9.42429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30851e+04   -7.31569e+06    1.50239e+06   -5.81330e+06    7.86509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09845e+02   -2.24245e+02   -6.36849e+01    5.81320e-06


DD  step 40214999  vol min/aver 0.720  load imb.: force  3.3%  pme mesh/force 0.572
           Step           Time
       40215000    80430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35728e+04    1.23408e+05    8.26675e+04    7.45026e+03   -2.35458e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58677e+04    7.33926e+05    1.13667e+06   -7.81631e+04   -9.42888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28701e+04   -7.31415e+06    1.50183e+06   -5.81233e+06    7.86671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09728e+02   -2.24472e+02    2.95105e+01    5.89167e-06


DD  step 40219999  vol min/aver 0.739  load imb.: force  3.6%  pme mesh/force 0.571
           Step           Time
       40220000    80440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38636e+04    1.23737e+05    8.24100e+04    7.63711e+03   -2.32876e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53934e+04    7.33665e+05    1.13473e+06   -7.81688e+04   -9.42499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30444e+04   -7.31196e+06    1.50370e+06   -5.80826e+06    7.86840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10115e+02   -2.24504e+02   -8.55798e+00    5.90779e-06


DD  step 40224999  vol min/aver 0.725  load imb.: force  3.7%  pme mesh/force 0.563
           Step           Time
       40225000    80450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32143e+04    1.22627e+05    8.23680e+04    7.57568e+03   -2.33243e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55729e+04    7.34095e+05    1.13541e+06   -7.82012e+04   -9.43338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28794e+04   -7.32117e+06    1.50393e+06   -5.81724e+06    7.87002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10162e+02   -2.24690e+02   -9.15462e+00    5.86020e-06


DD  step 40229999  vol min/aver 0.712  load imb.: force  3.7%  pme mesh/force 0.565
           Step           Time
       40230000    80460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35831e+04    1.23236e+05    8.27487e+04    7.40057e+03   -2.29722e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.62892e+04    7.34052e+05    1.13187e+06   -7.82042e+04   -9.42610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27377e+04   -7.31536e+06    1.50394e+06   -5.81142e+06    7.87182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10164e+02   -2.24707e+02    2.75763e+01    5.88194e-06


DD  step 40234999  vol min/aver 0.720  load imb.: force  2.1%  pme mesh/force 0.548
           Step           Time
       40235000    80470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39350e+04    1.24336e+05    8.24746e+04    7.23145e+03   -2.32213e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54820e+04    7.32628e+05    1.13873e+06   -7.81800e+04   -9.42882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33793e+04   -7.31203e+06    1.50525e+06   -5.80678e+06    7.87344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10434e+02   -2.24569e+02    1.27207e+01    5.92602e-06


DD  step 40239999  vol min/aver 0.707  load imb.: force  3.8%  pme mesh/force 0.570
           Step           Time
       40240000    80480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34194e+04    1.23016e+05    8.26871e+04    7.51628e+03   -2.33861e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56415e+04    7.33762e+05    1.13289e+06   -7.82134e+04   -9.42131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29161e+04   -7.31106e+06    1.50066e+06   -5.81039e+06    7.87513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09488e+02   -2.24760e+02    8.69962e+00    5.94680e-06


DD  step 40244999  vol min/aver 0.691  load imb.: force  2.6%  pme mesh/force 0.579
           Step           Time
       40245000    80490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30128e+04    1.23662e+05    8.18654e+04    7.61911e+03   -2.31178e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56862e+04    7.33426e+05    1.12874e+06   -7.80765e+04   -9.42163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29480e+04   -7.31586e+06    1.49878e+06   -5.81708e+06    7.87687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09100e+02   -2.23975e+02   -7.95298e+01    5.87365e-06


DD  step 40249999  vol min/aver 0.723  load imb.: force  3.2%  pme mesh/force 0.549
           Step           Time
       40250000    80500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33111e+04    1.22932e+05    8.24031e+04    7.38019e+03   -2.33907e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56268e+04    7.33658e+05    1.13711e+06   -7.81893e+04   -9.43622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30373e+04   -7.32234e+06    1.50373e+06   -5.81861e+06    7.87849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10120e+02   -2.24622e+02    1.80605e+01    5.88440e-06


DD  step 40254999  vol min/aver 0.710  load imb.: force  2.9%  pme mesh/force 0.556
           Step           Time
       40255000    80510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31315e+04    1.22652e+05    8.19923e+04    7.46674e+03   -2.32333e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59971e+04    7.32844e+05    1.13839e+06   -7.81990e+04   -9.42897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30552e+04   -7.31488e+06    1.50324e+06   -5.81164e+06    7.88018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10019e+02   -2.24677e+02    6.86516e+01    5.87375e-06


DD  step 40259999  vol min/aver 0.717  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       40260000    80520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31841e+04    1.23568e+05    8.20101e+04    7.19763e+03   -2.30897e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54202e+04    7.33280e+05    1.14018e+06   -7.81254e+04   -9.43391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33981e+04   -7.31689e+06    1.50198e+06   -5.81491e+06    7.88183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09760e+02   -2.24255e+02    1.26863e+01    5.87883e-06


DD  step 40264999  vol min/aver 0.722  load imb.: force  3.5%  pme mesh/force 0.565
           Step           Time
       40265000    80530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32676e+04    1.23237e+05    8.28759e+04    7.50979e+03   -2.32156e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58398e+04    7.32580e+05    1.13669e+06   -7.81295e+04   -9.43184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29320e+04   -7.31825e+06    1.50209e+06   -5.81616e+06    7.88362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09783e+02   -2.24279e+02   -3.52925e+01    5.95252e-06


DD  step 40269999  vol min/aver 0.721  load imb.: force  3.6%  pme mesh/force 0.570
           Step           Time
       40270000    80540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29470e+04    1.23489e+05    8.24382e+04    7.43673e+03   -2.34271e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60887e+04    7.33991e+05    1.13218e+06   -7.81610e+04   -9.42756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30710e+04   -7.31750e+06    1.50378e+06   -5.81372e+06    7.88531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10132e+02   -2.24459e+02   -1.11828e+01    5.91761e-06


DD  step 40274999  vol min/aver 0.716  load imb.: force  3.4%  pme mesh/force 0.563
           Step           Time
       40275000    80550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39320e+04    1.22800e+05    8.20618e+04    7.35737e+03   -2.33820e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55201e+04    7.34370e+05    1.13559e+06   -7.81684e+04   -9.43381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30642e+04   -7.32066e+06    1.50299e+06   -5.81767e+06    7.88700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09968e+02   -2.24502e+02   -4.17329e+01    5.92691e-06


DD  step 40279999  vol min/aver 0.723  load imb.: force  3.0%  pme mesh/force 0.572
           Step           Time
       40280000    80560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40811e+04    1.22030e+05    8.19382e+04    7.44343e+03   -2.32726e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57561e+04    7.33301e+05    1.13321e+06   -7.81684e+04   -9.43004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31687e+04   -7.32054e+06    1.50348e+06   -5.81706e+06    7.88865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10070e+02   -2.24502e+02   -5.00523e+01    5.88518e-06


DD  step 40284999  vol min/aver 0.707  load imb.: force  3.7%  pme mesh/force 0.579
           Step           Time
       40285000    80570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38941e+04    1.23098e+05    8.25140e+04    7.23174e+03   -2.35270e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56048e+04    7.33703e+05    1.13644e+06   -7.82340e+04   -9.43258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27938e+04   -7.31906e+06    1.49989e+06   -5.81917e+06    7.89039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09328e+02   -2.24878e+02   -6.16154e+00    5.93128e-06


DD  step 40289999  vol min/aver 0.713  load imb.: force  3.2%  pme mesh/force 0.563
           Step           Time
       40290000    80580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32035e+04    1.23477e+05    8.24247e+04    7.48642e+03   -2.34806e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54932e+04    7.32729e+05    1.13751e+06   -7.81675e+04   -9.43364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29532e+04   -7.32001e+06    1.49896e+06   -5.82104e+06    7.89203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09137e+02   -2.24497e+02   -2.26723e+01    5.91939e-06


DD  step 40294999  vol min/aver 0.719  load imb.: force  2.3%  pme mesh/force 0.548
           Step           Time
       40295000    80590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32808e+04    1.22627e+05    8.21129e+04    7.31397e+03   -2.33271e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57971e+04    7.34199e+05    1.13527e+06   -7.82236e+04   -9.43537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27033e+04   -7.32362e+06    1.50123e+06   -5.82238e+06    7.89376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09606e+02   -2.24819e+02   -3.97761e+01    5.82083e-06


DD  step 40299999  vol min/aver 0.737  load imb.: force  3.1%  pme mesh/force 0.552
           Step           Time
       40300000    80600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28734e+04    1.23657e+05    8.23467e+04    7.43221e+03   -2.33968e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58422e+04    7.33117e+05    1.13277e+06   -7.82073e+04   -9.42705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33145e+04   -7.31730e+06    1.50395e+06   -5.81335e+06    7.89548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10167e+02   -2.24725e+02    1.58130e+01    5.93469e-06


DD  step 40304999  vol min/aver 0.718  load imb.: force  2.5%  pme mesh/force 0.551
           Step           Time
       40305000    80610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37898e+04    1.23624e+05    8.22103e+04    7.26436e+03   -2.32624e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55117e+04    7.33835e+05    1.13744e+06   -7.82126e+04   -9.43117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29610e+04   -7.31601e+06    1.50572e+06   -5.81029e+06    7.89711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10530e+02   -2.24755e+02    1.57584e+01    5.86617e-06


DD  step 40309999  vol min/aver 0.739  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       40310000    80620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34336e+04    1.22755e+05    8.24294e+04    7.24709e+03   -2.36080e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54147e+04    7.33168e+05    1.13263e+06   -7.82201e+04   -9.42545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30521e+04   -7.31715e+06    1.49967e+06   -5.81747e+06    7.89874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09284e+02   -2.24799e+02   -3.90099e+01    5.93115e-06


DD  step 40314999  vol min/aver 0.726  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       40315000    80630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37754e+04    1.23753e+05    8.23867e+04    7.37318e+03   -2.32153e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54395e+04    7.33336e+05    1.13804e+06   -7.81181e+04   -9.42667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33638e+04   -7.31053e+06    1.50191e+06   -5.80862e+06    7.90053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09745e+02   -2.24213e+02    8.69452e+00    5.92434e-06


DD  step 40319999  vol min/aver 0.737  load imb.: force  2.2%  pme mesh/force 0.549
           Step           Time
       40320000    80640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31231e+04    1.22647e+05    8.26940e+04    7.19299e+03   -2.35807e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58034e+04    7.34029e+05    1.14367e+06   -7.82759e+04   -9.44267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32040e+04   -7.32215e+06    1.50210e+06   -5.82006e+06    7.90221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09784e+02   -2.25119e+02    7.47507e+01    5.84391e-06


DD  step 40324999  vol min/aver 0.705  load imb.: force  3.3%  pme mesh/force 0.564
           Step           Time
       40325000    80650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37667e+04    1.23964e+05    8.29845e+04    7.44789e+03   -2.35949e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57847e+04    7.32676e+05    1.14145e+06   -7.82526e+04   -9.43364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32438e+04   -7.31417e+06    1.50264e+06   -5.81153e+06    7.90396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09896e+02   -2.24986e+02    5.76202e+01    5.87562e-06


DD  step 40329999  vol min/aver 0.723  load imb.: force  3.1%  pme mesh/force 0.548
           Step           Time
       40330000    80660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33375e+04    1.23648e+05    8.27920e+04    7.44905e+03   -2.37375e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56074e+04    7.32911e+05    1.13582e+06   -7.82033e+04   -9.42978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32383e+04   -7.31692e+06    1.50192e+06   -5.81500e+06    7.90556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09747e+02   -2.24702e+02    1.03050e+01    5.86847e-06


DD  step 40334999  vol min/aver 0.719  load imb.: force  3.5%  pme mesh/force 0.574
           Step           Time
       40335000    80670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35175e+04    1.22470e+05    8.27480e+04    7.39737e+03   -2.34738e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56045e+04    7.32997e+05    1.13363e+06   -7.81380e+04   -9.42576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29324e+04   -7.31607e+06    1.50075e+06   -5.81532e+06    7.90719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09505e+02   -2.24327e+02    9.64532e+00    5.88086e-06

Writing checkpoint, step 40335550 at Mon Jan 16 22:47:32 2023



DD  step 40339999  vol min/aver 0.710  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       40340000    80680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39334e+04    1.23502e+05    8.26015e+04    7.34634e+03   -2.34529e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56262e+04    7.33485e+05    1.13798e+06   -7.82851e+04   -9.44049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28334e+04   -7.32492e+06    1.51078e+06   -5.81414e+06    7.90892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11574e+02   -2.25172e+02   -2.21264e+01    5.92891e-06


DD  step 40344999  vol min/aver 0.732  load imb.: force  3.1%  pme mesh/force 0.554
           Step           Time
       40345000    80690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36840e+04    1.23992e+05    8.20726e+04    7.49483e+03   -2.33353e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55734e+04    7.33470e+05    1.13615e+06   -7.81914e+04   -9.43126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26178e+04   -7.31774e+06    1.50155e+06   -5.81619e+06    7.91066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09670e+02   -2.24634e+02   -1.93964e+01    5.91926e-06


DD  step 40349999  vol min/aver 0.724  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       40350000    80700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34817e+04    1.24240e+05    8.26185e+04    7.38631e+03   -2.34783e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55703e+04    7.34065e+05    1.13404e+06   -7.80852e+04   -9.42586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34240e+04   -7.31259e+06    1.50467e+06   -5.80792e+06    7.91228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10315e+02   -2.24025e+02   -2.94132e+01    5.90520e-06


DD  step 40354999  vol min/aver 0.710  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       40355000    80710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.43152e+04    1.23579e+05    8.25957e+04    7.38469e+03   -2.33455e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56887e+04    7.32964e+05    1.13386e+06   -7.81560e+04   -9.42587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34369e+04   -7.31354e+06    1.50415e+06   -5.80939e+06    7.91407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10208e+02   -2.24431e+02   -2.85934e+01    5.84141e-06


DD  step 40359999  vol min/aver 0.703  load imb.: force  3.2%  pme mesh/force 0.557
           Step           Time
       40360000    80720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35585e+04    1.24611e+05    8.23173e+04    7.39568e+03   -2.33400e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55780e+04    7.33616e+05    1.13459e+06   -7.82087e+04   -9.42616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27175e+04   -7.31333e+06    1.50342e+06   -5.80991e+06    7.91569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10056e+02   -2.24733e+02    2.77006e+01    5.96391e-06


DD  step 40364999  vol min/aver 0.724  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       40365000    80730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42731e+04    1.22958e+05    8.25763e+04    7.64752e+03   -2.34796e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53232e+04    7.33723e+05    1.14037e+06   -7.82801e+04   -9.43776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27094e+04   -7.31994e+06    1.50497e+06   -5.81497e+06    7.91733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10376e+02   -2.25143e+02    6.73225e+00    5.87189e-06


DD  step 40369999  vol min/aver 0.724  load imb.: force  2.2%  pme mesh/force 0.547
           Step           Time
       40370000    80740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36828e+04    1.23088e+05    8.25313e+04    7.48943e+03   -2.33675e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57289e+04    7.34051e+05    1.13509e+06   -7.81785e+04   -9.43109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29686e+04   -7.31801e+06    1.50326e+06   -5.81475e+06    7.91898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10024e+02   -2.24560e+02   -1.94702e+01    5.97771e-06


DD  step 40374999  vol min/aver 0.724  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       40375000    80750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40018e+04    1.22454e+05    8.26899e+04    7.38387e+03   -2.32001e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53669e+04    7.33622e+05    1.13389e+06   -7.81960e+04   -9.42886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26793e+04   -7.31818e+06    1.50315e+06   -5.81502e+06    7.92067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10001e+02   -2.24660e+02   -5.00314e+01    5.89303e-06


DD  step 40379999  vol min/aver 0.717  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       40380000    80760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31148e+04    1.22642e+05    8.20567e+04    7.32198e+03   -2.32944e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59909e+04    7.33818e+05    1.13725e+06   -7.82073e+04   -9.43711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25924e+04   -7.32383e+06    1.50150e+06   -5.82232e+06    7.92233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09662e+02   -2.24725e+02    3.28684e+01    5.95689e-06


DD  step 40384999  vol min/aver 0.699  load imb.: force  2.8%  pme mesh/force 0.551
           Step           Time
       40385000    80770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42163e+04    1.23363e+05    8.19896e+04    7.49849e+03   -2.31687e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53905e+04    7.33312e+05    1.13699e+06   -7.81751e+04   -9.43198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26406e+04   -7.31792e+06    1.50188e+06   -5.81604e+06    7.92406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09739e+02   -2.24540e+02   -3.88266e+01    5.85603e-06


DD  step 40389999  vol min/aver 0.725  load imb.: force  2.4%  pme mesh/force 0.545
           Step           Time
       40390000    80780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28167e+04    1.23804e+05    8.24746e+04    7.25160e+03   -2.30153e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58603e+04    7.34489e+05    1.14137e+06   -7.82309e+04   -9.44071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26789e+04   -7.32121e+06    1.50060e+06   -5.82061e+06    7.92576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09476e+02   -2.24861e+02    4.75782e+01    5.86526e-06


DD  step 40394999  vol min/aver 0.729  load imb.: force  2.3%  pme mesh/force 0.549
           Step           Time
       40395000    80790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34333e+04    1.23836e+05    8.22603e+04    7.28500e+03   -2.30772e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57719e+04    7.34432e+05    1.13999e+06   -7.82547e+04   -9.43334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28510e+04   -7.31482e+06    1.50555e+06   -5.80927e+06    7.92741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10495e+02   -2.24997e+02    8.34534e+01    5.92916e-06


DD  step 40399999  vol min/aver 0.699  load imb.: force  4.6%  pme mesh/force 0.593
           Step           Time
       40400000    80800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31577e+04    1.22762e+05    8.21162e+04    7.26773e+03   -2.31448e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59081e+04    7.34340e+05    1.13262e+06   -7.81381e+04   -9.43079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30684e+04   -7.32083e+06    1.50264e+06   -5.81819e+06    7.92910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09896e+02   -2.24328e+02   -2.31288e+01    5.96668e-06


DD  step 40404999  vol min/aver 0.707  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       40405000    80810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37260e+04    1.25061e+05    8.20577e+04    7.25906e+03   -2.31073e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53207e+04    7.34154e+05    1.13547e+06   -7.82093e+04   -9.42823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30426e+04   -7.31346e+06    1.50564e+06   -5.80782e+06    7.93086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10514e+02   -2.24737e+02   -2.02221e+01    5.93962e-06


DD  step 40409999  vol min/aver 0.720  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       40410000    80820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35143e+04    1.23575e+05    8.21641e+04    7.26270e+03   -2.32020e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58668e+04    7.34500e+05    1.13632e+06   -7.82116e+04   -9.43288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31728e+04   -7.31791e+06    1.50447e+06   -5.81345e+06    7.93248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10273e+02   -2.24750e+02    3.97255e+01    5.86697e-06


DD  step 40414999  vol min/aver 0.709  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       40415000    80830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41437e+04    1.23542e+05    8.19823e+04    7.37436e+03   -2.32418e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52744e+04    7.34643e+05    1.13577e+06   -7.81953e+04   -9.42982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28513e+04   -7.31568e+06    1.50270e+06   -5.81297e+06    7.93409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09908e+02   -2.24656e+02   -4.52743e+01    5.87081e-06


DD  step 40419999  vol min/aver 0.696  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       40420000    80840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38677e+04    1.22598e+05    8.21667e+04    7.52500e+03   -2.32105e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56424e+04    7.33867e+05    1.13602e+06   -7.81736e+04   -9.42871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29881e+04   -7.31542e+06    1.50544e+06   -5.80998e+06    7.93568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10473e+02   -2.24532e+02   -1.60594e+00    5.89048e-06


DD  step 40424999  vol min/aver 0.698  load imb.: force  3.7%  pme mesh/force 0.597
           Step           Time
       40425000    80850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36419e+04    1.21956e+05    8.18589e+04    7.45895e+03   -2.31363e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54259e+04    7.34314e+05    1.13397e+06   -7.81955e+04   -9.42888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26118e+04   -7.31898e+06    1.50321e+06   -5.81577e+06    7.93730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10013e+02   -2.24657e+02   -3.38527e+01    5.90476e-06


DD  step 40429999  vol min/aver 0.720  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       40430000    80860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28971e+04    1.23314e+05    8.16762e+04    7.50607e+03   -2.30998e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55395e+04    7.34273e+05    1.13978e+06   -7.82336e+04   -9.43776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32433e+04   -7.32087e+06    1.49917e+06   -5.82169e+06    7.93913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09181e+02   -2.24876e+02    3.75969e+01    5.88801e-06


DD  step 40434999  vol min/aver 0.716  load imb.: force  2.7%  pme mesh/force 0.551
           Step           Time
       40435000    80870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32797e+04    1.23081e+05    8.20278e+04    7.29074e+03   -2.32621e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53680e+04    7.35842e+05    1.13848e+06   -7.81818e+04   -9.43479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30771e+04   -7.31779e+06    1.49940e+06   -5.81839e+06    7.94084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09228e+02   -2.24579e+02   -2.47259e+01    5.92255e-06


DD  step 40439999  vol min/aver 0.707  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       40440000    80880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32833e+04    1.23800e+05    8.19071e+04    7.60656e+03   -2.34156e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58012e+04    7.33960e+05    1.13354e+06   -7.81492e+04   -9.42821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27712e+04   -7.31710e+06    1.50231e+06   -5.81479e+06    7.94255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09829e+02   -2.24392e+02   -1.29306e+01    5.80005e-06


DD  step 40444999  vol min/aver 0.727  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       40445000    80890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34282e+04    1.22770e+05    8.18867e+04    7.40175e+03   -2.29152e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56691e+04    7.34334e+05    1.13127e+06   -7.80979e+04   -9.41938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29956e+04   -7.31064e+06    1.50094e+06   -5.80970e+06    7.94419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09545e+02   -2.24098e+02   -4.59624e+01    5.84059e-06


DD  step 40449999  vol min/aver 0.707  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       40450000    80900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32589e+04    1.22896e+05    8.21562e+04    7.56178e+03   -2.29953e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57397e+04    7.34122e+05    1.13431e+06   -7.81179e+04   -9.43008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30833e+04   -7.31806e+06    1.50036e+06   -5.81770e+06    7.94581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09426e+02   -2.24212e+02   -3.04612e+01    5.91085e-06


DD  step 40454999  vol min/aver 0.699  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       40455000    80910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35962e+04    1.22664e+05    8.24503e+04    7.51020e+03   -2.34348e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58355e+04    7.32944e+05    1.14113e+06   -7.81950e+04   -9.44267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29449e+04   -7.32522e+06    1.50621e+06   -5.81901e+06    7.94740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10633e+02   -2.24655e+02    3.72217e+01    5.89485e-06


DD  step 40459999  vol min/aver 0.729  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       40460000    80920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35575e+04    1.24064e+05    8.21440e+04    7.26298e+03   -2.32619e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56642e+04    7.33494e+05    1.13030e+06   -7.81063e+04   -9.42422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28995e+04   -7.31620e+06    1.50212e+06   -5.81409e+06    7.94918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09788e+02   -2.24146e+02   -7.45010e+01    5.95393e-06


DD  step 40464999  vol min/aver 0.723  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       40465000    80930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32179e+04    1.23484e+05    8.27471e+04    7.67667e+03   -2.33520e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58861e+04    7.33418e+05    1.14003e+06   -7.81837e+04   -9.44094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29105e+04   -7.32311e+06    1.50284e+06   -5.82028e+06    7.95090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09936e+02   -2.24590e+02    1.03377e+01    5.89115e-06


DD  step 40469999  vol min/aver 0.712  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       40470000    80940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39885e+04    1.23408e+05    8.22496e+04    7.15741e+03   -2.33158e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56727e+04    7.33899e+05    1.13704e+06   -7.82329e+04   -9.43095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29605e+04   -7.31612e+06    1.50457e+06   -5.81155e+06    7.95259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10293e+02   -2.24872e+02   -1.90255e+01    5.94436e-06

Writing checkpoint, step 40471200 at Mon Jan 16 23:02:32 2023



DD  step 40474999  vol min/aver 0.720  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       40475000    80950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37760e+04    1.23479e+05    8.30071e+04    7.38081e+03   -2.35197e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57629e+04    7.33024e+05    1.14099e+06   -7.80892e+04   -9.43348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32170e+04   -7.31445e+06    1.50695e+06   -5.80750e+06    7.95429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10785e+02   -2.24048e+02    2.45570e+01    5.99261e-06


DD  step 40479999  vol min/aver 0.718  load imb.: force  4.6%  pme mesh/force 0.569
           Step           Time
       40480000    80960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30956e+04    1.23565e+05    8.23226e+04    7.34128e+03   -2.34302e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58779e+04    7.34601e+05    1.13740e+06   -7.83402e+04   -9.43627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32573e+04   -7.32058e+06    1.50532e+06   -5.81526e+06    7.95600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10449e+02   -2.25489e+02    3.51743e+01    5.89259e-06


DD  step 40484999  vol min/aver 0.718  load imb.: force  3.1%  pme mesh/force 0.578
           Step           Time
       40485000    80970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38121e+04    1.23499e+05    8.24290e+04    7.28286e+03   -2.33603e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55625e+04    7.34573e+05    1.13502e+06   -7.81111e+04   -9.43008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29721e+04   -7.31640e+06    1.50526e+06   -5.81114e+06    7.95763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10436e+02   -2.24173e+02   -2.71478e+01    5.89754e-06


DD  step 40489999  vol min/aver 0.717  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       40490000    80980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37501e+04    1.23802e+05    8.20370e+04    7.46002e+03   -2.32706e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56962e+04    7.34549e+05    1.13700e+06   -7.81334e+04   -9.43233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28605e+04   -7.31657e+06    1.50318e+06   -5.81339e+06    7.95934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10008e+02   -2.24301e+02   -1.90444e+01    5.90666e-06


DD  step 40494999  vol min/aver 0.715  load imb.: force  4.4%  pme mesh/force 0.579
           Step           Time
       40495000    80990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27995e+04    1.23240e+05    8.26112e+04    7.36119e+03   -2.33876e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57709e+04    7.34441e+05    1.13673e+06   -7.81398e+04   -9.43261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28317e+04   -7.31835e+06    1.50057e+06   -5.81779e+06    7.96105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09468e+02   -2.24338e+02    4.14286e+01    5.82383e-06


DD  step 40499999  vol min/aver 0.717  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       40500000    81000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31723e+04    1.23053e+05    8.23724e+04    7.27196e+03   -2.33572e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57440e+04    7.34395e+05    1.13920e+06   -7.81409e+04   -9.43377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30930e+04   -7.31697e+06    1.50165e+06   -5.81532e+06    7.96275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09692e+02   -2.24344e+02    6.51343e+01    5.86542e-06


DD  step 40504999  vol min/aver 0.722  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       40505000    81010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29785e+04    1.22979e+05    8.24679e+04    7.40419e+03   -2.30926e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56866e+04    7.34480e+05    1.13869e+06   -7.81732e+04   -9.43499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30379e+04   -7.31853e+06    1.50619e+06   -5.81234e+06    7.96439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10629e+02   -2.24530e+02    4.84019e+01    5.88874e-06


DD  step 40509999  vol min/aver 0.721  load imb.: force  4.4%  pme mesh/force 0.585
           Step           Time
       40510000    81020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34760e+04    1.23288e+05    8.26905e+04    7.38994e+03   -2.31799e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55365e+04    7.34068e+05    1.13400e+06   -7.81386e+04   -9.42701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28311e+04   -7.31504e+06    1.50370e+06   -5.81134e+06    7.96609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10115e+02   -2.24331e+02   -2.24596e+01    5.95316e-06


DD  step 40514999  vol min/aver 0.734  load imb.: force  3.3%  pme mesh/force 0.560
           Step           Time
       40515000    81030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35691e+04    1.23063e+05    8.28971e+04    7.34710e+03   -2.32278e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53502e+04    7.34120e+05    1.13500e+06   -7.82510e+04   -9.43304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32764e+04   -7.31989e+06    1.50228e+06   -5.81761e+06    7.96784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09823e+02   -2.24976e+02   -3.19220e+01    5.85036e-06


DD  step 40519999  vol min/aver 0.717  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       40520000    81040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39877e+04    1.22180e+05    8.22636e+04    7.32930e+03   -2.35197e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56096e+04    7.34591e+05    1.13750e+06   -7.82182e+04   -9.43534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28059e+04   -7.32081e+06    1.50105e+06   -5.81976e+06    7.96942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09567e+02   -2.24787e+02    8.66974e-01    5.86724e-06


DD  step 40524999  vol min/aver 0.727  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       40525000    81050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34044e+04    1.22657e+05    8.29014e+04    7.38719e+03   -2.29693e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55553e+04    7.33664e+05    1.13699e+06   -7.81655e+04   -9.43190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29607e+04   -7.31752e+06    1.50379e+06   -5.81373e+06    7.97114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10132e+02   -2.24485e+02    8.69685e+00    5.88035e-06


DD  step 40529999  vol min/aver 0.723  load imb.: force  3.6%  pme mesh/force 0.554
           Step           Time
       40530000    81060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37077e+04    1.22995e+05    8.22840e+04    7.29829e+03   -2.31447e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57038e+04    7.34165e+05    1.13943e+06   -7.81962e+04   -9.43721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30486e+04   -7.31992e+06    1.50241e+06   -5.81751e+06    7.97295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09848e+02   -2.24661e+02    4.30057e+01    5.90406e-06


DD  step 40534999  vol min/aver 0.735  load imb.: force  3.1%  pme mesh/force 0.559
           Step           Time
       40535000    81070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38878e+04    1.22273e+05    8.23326e+04    7.52046e+03   -2.31698e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55132e+04    7.33895e+05    1.13550e+06   -7.82897e+04   -9.43052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30307e+04   -7.31803e+06    1.50217e+06   -5.81586e+06    7.97464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09799e+02   -2.25198e+02   -1.50300e+01    5.89061e-06


DD  step 40539999  vol min/aver 0.723  load imb.: force  3.0%  pme mesh/force 0.543
           Step           Time
       40540000    81080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32015e+04    1.23239e+05    8.23643e+04    7.47608e+03   -2.32044e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56431e+04    7.34262e+05    1.13719e+06   -7.81817e+04   -9.43420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27003e+04   -7.31950e+06    1.50178e+06   -5.81772e+06    7.97632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09719e+02   -2.24578e+02   -4.23811e+00    5.86358e-06


DD  step 40544999  vol min/aver 0.731  load imb.: force  3.1%  pme mesh/force 0.552
           Step           Time
       40545000    81090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37435e+04    1.23803e+05    8.27658e+04    7.51440e+03   -2.34981e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56837e+04    7.33601e+05    1.13400e+06   -7.80976e+04   -9.42445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31119e+04   -7.31183e+06    1.50663e+06   -5.80520e+06    7.97790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10719e+02   -2.24096e+02    4.99756e-01    5.88388e-06


DD  step 40549999  vol min/aver 0.722  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       40550000    81100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33940e+04    1.22483e+05    8.25376e+04    7.38814e+03   -2.34238e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55975e+04    7.33616e+05    1.14243e+06   -7.81983e+04   -9.43737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31551e+04   -7.31839e+06    1.50194e+06   -5.81645e+06    7.97968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09752e+02   -2.24674e+02    4.53306e+01    5.94082e-06


DD  step 40554999  vol min/aver 0.728  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       40555000    81110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35952e+04    1.22679e+05    8.26734e+04    7.44442e+03   -2.36872e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58968e+04    7.34682e+05    1.13553e+06   -7.82066e+04   -9.43493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29965e+04   -7.32132e+06    1.50383e+06   -5.81749e+06    7.98139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10141e+02   -2.24721e+02    1.03964e+01    5.83510e-06


DD  step 40559999  vol min/aver 0.724  load imb.: force  2.1%  pme mesh/force 0.569
           Step           Time
       40560000    81120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42076e+04    1.22730e+05    8.21363e+04    7.30328e+03   -2.37449e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53517e+04    7.33222e+05    1.13763e+06   -7.81932e+04   -9.43247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29550e+04   -7.31887e+06    1.50323e+06   -5.81564e+06    7.98304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10017e+02   -2.24644e+02    1.52072e+01    5.92793e-06


DD  step 40564999  vol min/aver 0.734  load imb.: force  3.3%  pme mesh/force 0.572
           Step           Time
       40565000    81130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37826e+04    1.22629e+05    8.23657e+04    7.33443e+03   -2.33835e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53757e+04    7.34049e+05    1.13880e+06   -7.81941e+04   -9.43114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32986e+04   -7.31508e+06    1.50060e+06   -5.81449e+06    7.98478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09474e+02   -2.24650e+02   -7.81061e+00    5.82477e-06


DD  step 40569999  vol min/aver 0.715  load imb.: force  3.1%  pme mesh/force 0.553
           Step           Time
       40570000    81140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31498e+04    1.23801e+05    8.25549e+04    7.32416e+03   -2.31469e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54886e+04    7.34078e+05    1.13453e+06   -7.81215e+04   -9.42590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28660e+04   -7.31338e+06    1.50606e+06   -5.80731e+06    7.98636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10602e+02   -2.24233e+02    6.62944e+00    5.84696e-06


DD  step 40574999  vol min/aver 0.719  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       40575000    81150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29835e+04    1.23061e+05    8.26140e+04    7.51893e+03   -2.34793e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.61527e+04    7.34776e+05    1.13828e+06   -7.81334e+04   -9.42928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33580e+04   -7.31215e+06    1.50363e+06   -5.80852e+06    7.98819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10100e+02   -2.24301e+02    8.57368e+01    5.87274e-06


DD  step 40579999  vol min/aver 0.729  load imb.: force  2.3%  pme mesh/force 0.549
           Step           Time
       40580000    81160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34749e+04    1.23456e+05    8.24840e+04    7.62306e+03   -2.33673e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55925e+04    7.33671e+05    1.13352e+06   -7.82229e+04   -9.43143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29541e+04   -7.32025e+06    1.50230e+06   -5.81795e+06    7.98978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09825e+02   -2.24815e+02   -2.03407e+01    5.84178e-06


DD  step 40584999  vol min/aver 0.726  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       40585000    81170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42166e+04    1.23628e+05    8.23284e+04    7.35949e+03   -2.33969e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.49205e+04    7.33949e+05    1.13991e+06   -7.81579e+04   -9.43497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35430e+04   -7.31667e+06    1.50421e+06   -5.81246e+06    7.99145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10219e+02   -2.24442e+02   -2.04542e+01    5.95918e-06


DD  step 40589999  vol min/aver 0.730  load imb.: force  4.1%  pme mesh/force 0.585
           Step           Time
       40590000    81180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34402e+04    1.23756e+05    8.21462e+04    7.42899e+03   -2.31987e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57085e+04    7.33574e+05    1.13480e+06   -7.82322e+04   -9.43243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26209e+04   -7.32039e+06    1.50341e+06   -5.81698e+06    7.99311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10055e+02   -2.24868e+02   -3.18799e+01    5.87715e-06


DD  step 40594999  vol min/aver 0.725  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       40595000    81190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34674e+04    1.23116e+05    8.25638e+04    7.50684e+03   -2.34554e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56461e+04    7.34366e+05    1.13582e+06   -7.82072e+04   -9.43437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31650e+04   -7.32038e+06    1.50280e+06   -5.81758e+06    7.99494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09929e+02   -2.24725e+02   -2.05198e+01    5.86063e-06


DD  step 40599999  vol min/aver 0.703  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       40600000    81200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36108e+04    1.23006e+05    8.22115e+04    7.41281e+03   -2.34117e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55803e+04    7.34134e+05    1.13359e+06   -7.81220e+04   -9.42958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26022e+04   -7.31896e+06    1.50361e+06   -5.81535e+06    7.99653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10095e+02   -2.24235e+02   -2.55040e+01    5.82500e-06


DD  step 40604999  vol min/aver 0.728  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       40605000    81210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34104e+04    1.22394e+05    8.24090e+04    7.33492e+03   -2.28503e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58426e+04    7.34034e+05    1.13563e+06   -7.82146e+04   -9.43028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28972e+04   -7.31739e+06    1.49749e+06   -5.81990e+06    7.99826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08833e+02   -2.24767e+02   -5.52182e+00    6.00978e-06

Writing checkpoint, step 40606950 at Mon Jan 16 23:17:32 2023



DD  step 40609999  vol min/aver 0.739  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       40610000    81220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33697e+04    1.23643e+05    8.21534e+04    7.32973e+03   -2.32241e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56607e+04    7.33628e+05    1.13724e+06   -7.82021e+04   -9.42972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28905e+04   -7.31524e+06    1.50589e+06   -5.80935e+06    7.99989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10566e+02   -2.24696e+02    3.60846e+01    5.90577e-06


DD  step 40614999  vol min/aver 0.735  load imb.: force  3.4%  pme mesh/force 0.569
           Step           Time
       40615000    81230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33568e+04    1.24000e+05    8.20072e+04    7.34433e+03   -2.29737e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55844e+04    7.34212e+05    1.13673e+06   -7.81315e+04   -9.42852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31290e+04   -7.31327e+06    1.50223e+06   -5.81104e+06    8.00168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09811e+02   -2.24291e+02    1.36664e+01    5.90162e-06


DD  step 40619999  vol min/aver 0.726  load imb.: force  3.3%  pme mesh/force 0.562
           Step           Time
       40620000    81240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34941e+04    1.23767e+05    8.23848e+04    7.44316e+03   -2.33842e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54829e+04    7.33703e+05    1.13612e+06   -7.81566e+04   -9.42836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33741e+04   -7.31413e+06    1.50617e+06   -5.80797e+06    8.00333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10623e+02   -2.24434e+02   -8.01457e+00    5.89142e-06


DD  step 40624999  vol min/aver 0.741  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       40625000    81250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35248e+04    1.24496e+05    8.24006e+04    7.22917e+03   -2.33509e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56436e+04    7.33886e+05    1.13661e+06   -7.81375e+04   -9.43110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29620e+04   -7.31583e+06    1.50551e+06   -5.81032e+06    8.00511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10488e+02   -2.24325e+02    7.76688e+00    5.86398e-06


DD  step 40629999  vol min/aver 0.733  load imb.: force  3.2%  pme mesh/force 0.551
           Step           Time
       40630000    81260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32802e+04    1.23078e+05    8.26927e+04    7.42691e+03   -2.31361e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56866e+04    7.33936e+05    1.13398e+06   -7.81582e+04   -9.42672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29363e+04   -7.31499e+06    1.50231e+06   -5.81268e+06    8.00672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09828e+02   -2.24444e+02    3.02768e+00    5.86923e-06


DD  step 40634999  vol min/aver 0.742  load imb.: force  2.4%  pme mesh/force 0.559
           Step           Time
       40635000    81270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33730e+04    1.22428e+05    8.20956e+04    7.34846e+03   -2.30865e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58639e+04    7.34421e+05    1.13274e+06   -7.81530e+04   -9.42697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31209e+04   -7.31681e+06    1.50228e+06   -5.81453e+06    8.00842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09822e+02   -2.24413e+02   -3.78153e+01    5.86316e-06


DD  step 40639999  vol min/aver 0.731  load imb.: force  4.5%  pme mesh/force 0.571
           Step           Time
       40640000    81280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34372e+04    1.23016e+05    8.20561e+04    7.63940e+03   -2.29428e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57163e+04    7.35321e+05    1.13954e+06   -7.82899e+04   -9.43522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32346e+04   -7.31650e+06    1.50641e+06   -5.81009e+06    8.01013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10673e+02   -2.25200e+02    6.54490e+01    5.90239e-06


DD  step 40644999  vol min/aver 0.728  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       40645000    81290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36893e+04    1.23497e+05    8.25184e+04    7.44435e+03   -2.31098e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52660e+04    7.33412e+05    1.13644e+06   -7.81610e+04   -9.42826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30639e+04   -7.31420e+06    1.50523e+06   -5.80897e+06    8.01185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10430e+02   -2.24460e+02   -6.51180e+00    5.91740e-06


DD  step 40649999  vol min/aver 0.730  load imb.: force  2.5%  pme mesh/force 0.552
           Step           Time
       40650000    81300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37097e+04    1.22446e+05    8.19601e+04    7.47541e+03   -2.31154e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55996e+04    7.34183e+05    1.13348e+06   -7.82294e+04   -9.42904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27795e+04   -7.31875e+06    1.50062e+06   -5.81813e+06    8.01347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09478e+02   -2.24852e+02   -2.20299e+01    5.88466e-06


DD  step 40654999  vol min/aver 0.726  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       40655000    81310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40499e+04    1.23522e+05    8.23327e+04    7.50720e+03   -2.32330e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56701e+04    7.33490e+05    1.13765e+06   -7.82190e+04   -9.42893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32083e+04   -7.31296e+06    1.50396e+06   -5.80900e+06    8.01525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10168e+02   -2.24792e+02    2.85791e+00    5.92220e-06


DD  step 40659999  vol min/aver 0.719  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       40660000    81320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.43017e+04    1.24142e+05    8.26444e+04    7.58620e+03   -2.34182e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53501e+04    7.33679e+05    1.13981e+06   -7.81953e+04   -9.43668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29885e+04   -7.31779e+06    1.50124e+06   -5.81655e+06    8.01697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09606e+02   -2.24656e+02   -4.93362e-01    5.84514e-06


DD  step 40664999  vol min/aver 0.720  load imb.: force  2.9%  pme mesh/force 0.548
           Step           Time
       40665000    81330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32686e+04    1.22511e+05    8.22778e+04    7.26192e+03   -2.27727e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56561e+04    7.33780e+05    1.13955e+06   -7.81740e+04   -9.43884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29567e+04   -7.32252e+06    1.50662e+06   -5.81591e+06    8.01846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10716e+02   -2.24534e+02    3.42999e+01    5.91772e-06


DD  step 40669999  vol min/aver 0.711  load imb.: force  3.7%  pme mesh/force 0.549
           Step           Time
       40670000    81340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29793e+04    1.23493e+05    8.25275e+04    7.56982e+03   -2.30658e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58034e+04    7.34690e+05    1.13425e+06   -7.81704e+04   -9.42899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29227e+04   -7.31600e+06    1.50374e+06   -5.81226e+06    8.02022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10123e+02   -2.24513e+02   -1.24519e+01    5.87036e-06


DD  step 40674999  vol min/aver 0.730  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       40675000    81350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34470e+04    1.22890e+05    8.21929e+04    7.40815e+03   -2.33306e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55415e+04    7.33890e+05    1.14035e+06   -7.81751e+04   -9.43726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28705e+04   -7.32018e+06    1.50563e+06   -5.81455e+06    8.02203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10512e+02   -2.24540e+02    3.61035e+01    5.85334e-06


DD  step 40679999  vol min/aver 0.713  load imb.: force  3.6%  pme mesh/force 0.579
           Step           Time
       40680000    81360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32051e+04    1.23249e+05    8.25724e+04    7.17067e+03   -2.30969e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57724e+04    7.32114e+05    1.13513e+06   -7.80983e+04   -9.42577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35542e+04   -7.31421e+06    1.50319e+06   -5.81102e+06    8.02365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10009e+02   -2.24100e+02   -8.59926e+00    5.92758e-06


DD  step 40684999  vol min/aver 0.729  load imb.: force  3.2%  pme mesh/force 0.585
           Step           Time
       40685000    81370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38029e+04    1.22503e+05    8.22960e+04    7.41055e+03   -2.31886e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57743e+04    7.33480e+05    1.13948e+06   -7.82311e+04   -9.43678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27938e+04   -7.32066e+06    1.50317e+06   -5.81749e+06    8.02530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10005e+02   -2.24862e+02    1.53055e+01    5.91538e-06


DD  step 40689999  vol min/aver 0.719  load imb.: force  3.1%  pme mesh/force 0.557
           Step           Time
       40690000    81380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33840e+04    1.22283e+05    8.21769e+04    7.24392e+03   -2.27346e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55276e+04    7.33368e+05    1.13713e+06   -7.82960e+04   -9.43682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28026e+04   -7.32393e+06    1.50310e+06   -5.82083e+06    8.02707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09991e+02   -2.25235e+02    5.85782e+00    5.84944e-06


DD  step 40694999  vol min/aver 0.720  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       40695000    81390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31989e+04    1.22778e+05    8.29132e+04    7.40150e+03   -2.34266e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58868e+04    7.34317e+05    1.13269e+06   -7.82497e+04   -9.43206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25284e+04   -7.32202e+06    1.50265e+06   -5.81937e+06    8.02879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09898e+02   -2.24968e+02   -5.62217e+01    5.89155e-06


DD  step 40699999  vol min/aver 0.722  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       40700000    81400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37536e+04    1.23997e+05    8.23799e+04    7.51974e+03   -2.30717e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58354e+04    7.32960e+05    1.13547e+06   -7.81892e+04   -9.42985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28975e+04   -7.31630e+06    1.50369e+06   -5.81261e+06    8.03058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10112e+02   -2.24621e+02   -3.80860e+01    5.94204e-06


DD  step 40704999  vol min/aver 0.734  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       40705000    81410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36823e+04    1.23701e+05    8.28379e+04    7.45626e+03   -2.30289e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56831e+04    7.32570e+05    1.13403e+06   -7.82006e+04   -9.42731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29213e+04   -7.31566e+06    1.50278e+06   -5.81288e+06    8.03211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09925e+02   -2.24687e+02   -3.88912e+01    5.84720e-06


DD  step 40709999  vol min/aver 0.703  load imb.: force  3.0%  pme mesh/force 0.549
           Step           Time
       40710000    81420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29585e+04    1.23226e+05    8.28405e+04    7.31165e+03   -2.31891e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58157e+04    7.33682e+05    1.13682e+06   -7.81473e+04   -9.42997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29704e+04   -7.31568e+06    1.50437e+06   -5.81131e+06    8.03390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10253e+02   -2.24381e+02    3.51768e+00    5.89506e-06


DD  step 40714999  vol min/aver 0.719  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       40715000    81430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42004e+04    1.23307e+05    8.24444e+04    7.36524e+03   -2.31585e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54309e+04    7.33203e+05    1.13869e+06   -7.82114e+04   -9.43534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27957e+04   -7.31927e+06    1.50580e+06   -5.81348e+06    8.03555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10547e+02   -2.24749e+02   -7.95305e+00    5.96361e-06


DD  step 40719999  vol min/aver 0.726  load imb.: force  3.2%  pme mesh/force 0.543
           Step           Time
       40720000    81440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36502e+04    1.22734e+05    8.21409e+04    7.48046e+03   -2.33279e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56656e+04    7.34334e+05    1.13604e+06   -7.80822e+04   -9.42983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25732e+04   -7.31662e+06    1.50138e+06   -5.81524e+06    8.03733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09637e+02   -2.24008e+02   -5.43187e+01    5.90674e-06


DD  step 40724999  vol min/aver 0.721  load imb.: force  4.1%  pme mesh/force 0.576
           Step           Time
       40725000    81450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30302e+04    1.23928e+05    8.27096e+04    7.30541e+03   -2.33764e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59692e+04    7.32806e+05    1.13318e+06   -7.81654e+04   -9.42804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33196e+04   -7.31733e+06    1.50202e+06   -5.81532e+06    8.03894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09767e+02   -2.24485e+02   -2.78578e+01    5.95429e-06


DD  step 40729999  vol min/aver 0.727  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       40730000    81460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29655e+04    1.23128e+05    8.21164e+04    7.46751e+03   -2.34082e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58266e+04    7.35020e+05    1.13533e+06   -7.82032e+04   -9.43567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30863e+04   -7.32234e+06    1.50109e+06   -5.82125e+06    8.04067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09577e+02   -2.24702e+02   -2.76932e+00    5.86917e-06


DD  step 40734999  vol min/aver 0.723  load imb.: force  3.2%  pme mesh/force 0.544
           Step           Time
       40735000    81470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30751e+04    1.22573e+05    8.22429e+04    7.34722e+03   -2.32113e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55983e+04    7.33948e+05    1.14029e+06   -7.80931e+04   -9.43782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28588e+04   -7.32119e+06    1.50406e+06   -5.81713e+06    8.04231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10188e+02   -2.24070e+02    3.00843e+01    5.92905e-06


DD  step 40739999  vol min/aver 0.724  load imb.: force  2.9%  pme mesh/force 0.552
           Step           Time
       40740000    81480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28983e+04    1.23210e+05    8.27025e+04    7.18970e+03   -2.32924e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57221e+04    7.34880e+05    1.13612e+06   -7.80946e+04   -9.42838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32022e+04   -7.31384e+06    1.50418e+06   -5.80966e+06    8.04407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10213e+02   -2.24079e+02    6.83731e-01    5.89305e-06

Writing checkpoint, step 40742800 at Mon Jan 16 23:32:32 2023



DD  step 40744999  vol min/aver 0.717  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       40745000    81490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29681e+04    1.23869e+05    8.25384e+04    7.37637e+03   -2.33354e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56564e+04    7.34278e+05    1.13243e+06   -7.81754e+04   -9.42766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27542e+04   -7.31730e+06    1.49871e+06   -5.81859e+06    8.04587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09085e+02   -2.24542e+02   -2.90500e+01    5.91082e-06


DD  step 40749999  vol min/aver 0.721  load imb.: force  4.4%  pme mesh/force 0.567
           Step           Time
       40750000    81500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26098e+04    1.22925e+05    8.24701e+04    7.59876e+03   -2.31592e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57379e+04    7.34273e+05    1.13379e+06   -7.81463e+04   -9.42912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25051e+04   -7.31851e+06    1.50293e+06   -5.81559e+06    8.04750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09955e+02   -2.24375e+02   -2.19139e+01    5.89291e-06


DD  step 40754999  vol min/aver 0.715  load imb.: force  4.2%  pme mesh/force 0.571
           Step           Time
       40755000    81510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29228e+04    1.23364e+05    8.21643e+04    7.34080e+03   -2.31928e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59514e+04    7.33272e+05    1.14044e+06   -7.82086e+04   -9.43948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27427e+04   -7.32268e+06    1.50176e+06   -5.82092e+06    8.04916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09715e+02   -2.24733e+02    4.02210e+01    5.86964e-06


DD  step 40759999  vol min/aver 0.732  load imb.: force  2.3%  pme mesh/force 0.546
           Step           Time
       40760000    81520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38462e+04    1.23614e+05    8.25339e+04    7.56460e+03   -2.30989e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53908e+04    7.32922e+05    1.13749e+06   -7.82449e+04   -9.42824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28892e+04   -7.31334e+06    1.50328e+06   -5.81006e+06    8.05088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10027e+02   -2.24941e+02    1.63139e+01    5.91678e-06


DD  step 40764999  vol min/aver 0.729  load imb.: force  2.3%  pme mesh/force 0.573
           Step           Time
       40765000    81530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37653e+04    1.23322e+05    8.26474e+04    7.52277e+03   -2.33000e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58258e+04    7.33641e+05    1.13577e+06   -7.82186e+04   -9.42915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29782e+04   -7.31520e+06    1.50452e+06   -5.81067e+06    8.05247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10284e+02   -2.24790e+02   -8.13599e-02    5.89006e-06


DD  step 40769999  vol min/aver 0.744  load imb.: force  2.5%  pme mesh/force 0.543
           Step           Time
       40770000    81540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33418e+04    1.22862e+05    8.22853e+04    7.40841e+03   -2.30528e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53769e+04    7.34027e+05    1.13098e+06   -7.81812e+04   -9.42437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32432e+04   -7.31608e+06    1.50507e+06   -5.81101e+06    8.05412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10396e+02   -2.24576e+02   -6.12990e+01    5.88777e-06


DD  step 40774999  vol min/aver 0.727  load imb.: force  3.3%  pme mesh/force 0.572
           Step           Time
       40775000    81550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29807e+04    1.23018e+05    8.21759e+04    7.22376e+03   -2.34020e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56157e+04    7.34035e+05    1.13945e+06   -7.82021e+04   -9.43825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33248e+04   -7.32203e+06    1.49998e+06   -5.82205e+06    8.05589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09347e+02   -2.24695e+02    4.01104e+01    5.88016e-06


DD  step 40779999  vol min/aver 0.733  load imb.: force  3.0%  pme mesh/force 0.573
           Step           Time
       40780000    81560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.25694e+04    1.24057e+05    8.24908e+04    7.47595e+03   -2.33098e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52304e+04    7.34060e+05    1.13405e+06   -7.81581e+04   -9.42689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33623e+04   -7.31507e+06    1.50386e+06   -5.81121e+06    8.05767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10147e+02   -2.24443e+02   -4.20788e+01    5.91586e-06


DD  step 40784999  vol min/aver 0.737  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       40785000    81570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38906e+04    1.22020e+05    8.26755e+04    7.30862e+03   -2.32419e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55029e+04    7.33870e+05    1.13100e+06   -7.81577e+04   -9.42366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25266e+04   -7.31626e+06    1.50546e+06   -5.81080e+06    8.05918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10478e+02   -2.24441e+02   -6.39503e+01    5.92844e-06


DD  step 40789999  vol min/aver 0.721  load imb.: force  2.9%  pme mesh/force 0.556
           Step           Time
       40790000    81580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37148e+04    1.22534e+05    8.21678e+04    7.48498e+03   -2.32879e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55241e+04    7.34790e+05    1.13107e+06   -7.81317e+04   -9.42398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34180e+04   -7.31469e+06    1.50146e+06   -5.81323e+06    8.06090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09652e+02   -2.24291e+02   -9.62273e+00    5.90540e-06


DD  step 40794999  vol min/aver 0.708  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       40795000    81590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33200e+04    1.23178e+05    8.28305e+04    7.40171e+03   -2.36014e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53771e+04    7.33754e+05    1.13868e+06   -7.81649e+04   -9.43603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29359e+04   -7.32032e+06    1.49972e+06   -5.82060e+06    8.06270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09294e+02   -2.24482e+02    3.69048e+00    5.92961e-06


DD  step 40799999  vol min/aver 0.722  load imb.: force  2.8%  pme mesh/force 0.550
           Step           Time
       40800000    81600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30765e+04    1.23541e+05    8.23043e+04    7.30588e+03   -2.33085e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53267e+04    7.34388e+05    1.13666e+06   -7.81776e+04   -9.43289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26094e+04   -7.31916e+06    1.49956e+06   -5.81960e+06    8.06438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09260e+02   -2.24555e+02   -2.83111e+01    5.94198e-06


DD  step 40804999  vol min/aver 0.715  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       40805000    81610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37958e+04    1.23098e+05    8.26024e+04    7.32524e+03   -2.32498e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55111e+04    7.33154e+05    1.13428e+06   -7.81476e+04   -9.43164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29476e+04   -7.32033e+06    1.50398e+06   -5.81634e+06    8.06601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10173e+02   -2.24382e+02   -4.11509e+01    5.94078e-06


DD  step 40809999  vol min/aver 0.725  load imb.: force  3.5%  pme mesh/force 0.565
           Step           Time
       40810000    81620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29024e+04    1.23472e+05    8.23034e+04    7.43141e+03   -2.31940e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55651e+04    7.33806e+05    1.14226e+06   -7.81901e+04   -9.43729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31610e+04   -7.31778e+06    1.50084e+06   -5.81693e+06    8.06770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09525e+02   -2.24626e+02    6.16193e+01    5.88725e-06


DD  step 40814999  vol min/aver 0.708  load imb.: force  3.1%  pme mesh/force 0.555
           Step           Time
       40815000    81630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30405e+04    1.23975e+05    8.27914e+04    7.54928e+03   -2.34143e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56316e+04    7.34083e+05    1.13551e+06   -7.82050e+04   -9.43020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30915e+04   -7.31615e+06    1.50158e+06   -5.81457e+06    8.06954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09676e+02   -2.24712e+02    4.66533e+00    5.92316e-06


DD  step 40819999  vol min/aver 0.724  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       40820000    81640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35869e+04    1.23261e+05    8.25294e+04    7.33583e+03   -2.32547e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55099e+04    7.33090e+05    1.13617e+06   -7.80649e+04   -9.43212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30477e+04   -7.31891e+06    1.49869e+06   -5.82022e+06    8.07112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09081e+02   -2.23908e+02   -4.92809e+01    5.94575e-06


DD  step 40824999  vol min/aver 0.741  load imb.: force  2.6%  pme mesh/force 0.548
           Step           Time
       40825000    81650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27392e+04    1.23413e+05    8.28103e+04    7.30111e+03   -2.32292e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56418e+04    7.33698e+05    1.13644e+06   -7.82668e+04   -9.43259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30988e+04   -7.31894e+06    1.50226e+06   -5.81668e+06    8.07286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09818e+02   -2.25067e+02    2.96304e+01    5.91639e-06


DD  step 40829999  vol min/aver 0.731  load imb.: force  4.3%  pme mesh/force 0.592
           Step           Time
       40830000    81660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32139e+04    1.23199e+05    8.20592e+04    7.42683e+03   -2.30205e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57517e+04    7.33784e+05    1.13615e+06   -7.81709e+04   -9.43328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33744e+04   -7.31951e+06    1.50282e+06   -5.81669e+06    8.07445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09933e+02   -2.24516e+02   -8.96237e+00    5.88673e-06


DD  step 40834999  vol min/aver 0.720  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       40835000    81670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37335e+04    1.24047e+05    8.25859e+04    7.52685e+03   -2.32289e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56016e+04    7.33131e+05    1.13567e+06   -7.82414e+04   -9.42510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26998e+04   -7.31158e+06    1.50364e+06   -5.80793e+06    8.07619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10103e+02   -2.24921e+02    9.79410e+00    5.89823e-06


DD  step 40839999  vol min/aver 0.728  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       40840000    81680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29708e+04    1.23257e+05    8.22307e+04    7.61900e+03   -2.32831e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53510e+04    7.34374e+05    1.13431e+06   -7.82535e+04   -9.43415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26341e+04   -7.32294e+06    1.50220e+06   -5.82075e+06    8.07782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09804e+02   -2.24991e+02   -6.66718e+01    5.93066e-06


DD  step 40844999  vol min/aver 0.729  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       40845000    81690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36593e+04    1.24022e+05    8.24786e+04    7.15455e+03   -2.32275e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57009e+04    7.33232e+05    1.13278e+06   -7.82812e+04   -9.42955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29320e+04   -7.31910e+06    1.50502e+06   -5.81408e+06    8.07955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10387e+02   -2.25149e+02    2.13587e+01    5.85148e-06


DD  step 40849999  vol min/aver 0.720  load imb.: force  3.3%  pme mesh/force 0.565
           Step           Time
       40850000    81700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28527e+04    1.24103e+05    8.24530e+04    7.36645e+03   -2.29749e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57410e+04    7.34139e+05    1.13742e+06   -7.82505e+04   -9.43113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28858e+04   -7.31539e+06    1.50392e+06   -5.81147e+06    8.08122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10159e+02   -2.24973e+02    2.40397e+01    5.85956e-06


DD  step 40854999  vol min/aver 0.716  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       40855000    81710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36242e+04    1.23800e+05    8.25555e+04    7.41904e+03   -2.35947e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54926e+04    7.33330e+05    1.13648e+06   -7.81892e+04   -9.43352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29571e+04   -7.31964e+06    1.50421e+06   -5.81542e+06    8.08291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10220e+02   -2.24621e+02   -3.42560e+01    5.92679e-06


DD  step 40859999  vol min/aver 0.708  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       40860000    81720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39986e+04    1.22481e+05    8.27828e+04    7.19587e+03   -2.32987e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54759e+04    7.34896e+05    1.13904e+06   -7.81716e+04   -9.43404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30461e+04   -7.31660e+06    1.50107e+06   -5.81552e+06    8.08460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09573e+02   -2.24521e+02    5.75395e+00    5.88923e-06


DD  step 40864999  vol min/aver 0.718  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       40865000    81730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29577e+04    1.23523e+05    8.28890e+04    7.45626e+03   -2.33570e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56382e+04    7.33870e+05    1.13347e+06   -7.81668e+04   -9.42803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31805e+04   -7.31656e+06    1.50407e+06   -5.81250e+06    8.08634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10190e+02   -2.24493e+02    4.33542e+00    5.91961e-06


DD  step 40869999  vol min/aver 0.716  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       40870000    81740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39777e+04    1.22827e+05    8.29758e+04    7.37038e+03   -2.35149e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55142e+04    7.33970e+05    1.13329e+06   -7.82660e+04   -9.42698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28275e+04   -7.31601e+06    1.50213e+06   -5.81388e+06    8.08802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09790e+02   -2.25062e+02   -7.14803e+00    5.90275e-06


DD  step 40874999  vol min/aver 0.721  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       40875000    81750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29109e+04    1.22915e+05    8.21851e+04    7.32277e+03   -2.31264e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56566e+04    7.33810e+05    1.13814e+06   -7.81786e+04   -9.43453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32151e+04   -7.31968e+06    1.50356e+06   -5.81613e+06    8.08977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10084e+02   -2.24561e+02    4.11885e+01    5.93585e-06

Writing checkpoint, step 40878650 at Mon Jan 16 23:47:32 2023



DD  step 40879999  vol min/aver 0.729  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       40880000    81760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35708e+04    1.23297e+05    8.23181e+04    7.37583e+03   -2.33107e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56866e+04    7.33710e+05    1.13904e+06   -7.81836e+04   -9.43388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28767e+04   -7.31750e+06    1.50365e+06   -5.81385e+06    8.09149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10103e+02   -2.24589e+02    4.12878e+01    5.90407e-06


DD  step 40884999  vol min/aver 0.712  load imb.: force  3.1%  pme mesh/force 0.557
           Step           Time
       40885000    81770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39183e+04    1.23143e+05    8.24467e+04    7.41924e+03   -2.31336e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57543e+04    7.33570e+05    1.13188e+06   -7.81033e+04   -9.42352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33127e+04   -7.31332e+06    1.50574e+06   -5.80758e+06    8.09311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10534e+02   -2.24129e+02   -5.44708e+01    5.90730e-06


DD  step 40889999  vol min/aver 0.710  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       40890000    81780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36721e+04    1.23335e+05    8.21686e+04    7.27535e+03   -2.34763e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56994e+04    7.34112e+05    1.13139e+06   -7.81707e+04   -9.42636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28448e+04   -7.31751e+06    1.49965e+06   -5.81787e+06    8.09482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09279e+02   -2.24515e+02   -6.36626e+01    5.90898e-06


DD  step 40894999  vol min/aver 0.727  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       40895000    81790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39866e+04    1.23072e+05    8.29231e+04    7.31925e+03   -2.36749e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55396e+04    7.33151e+05    1.13768e+06   -7.82504e+04   -9.43320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32028e+04   -7.31825e+06    1.50565e+06   -5.81260e+06    8.09646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10516e+02   -2.24972e+02    1.46550e+01    5.99239e-06


DD  step 40899999  vol min/aver 0.720  load imb.: force  3.4%  pme mesh/force 0.573
           Step           Time
       40900000    81800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38012e+04    1.23109e+05    8.24333e+04    7.46304e+03   -2.34656e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54820e+04    7.33204e+05    1.13765e+06   -7.81307e+04   -9.43457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28738e+04   -7.32015e+06    1.50177e+06   -5.81838e+06    8.09823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09716e+02   -2.24286e+02   -2.23511e+01    5.85713e-06


DD  step 40904999  vol min/aver 0.730  load imb.: force  4.0%  pme mesh/force 0.564
           Step           Time
       40905000    81810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36221e+04    1.23011e+05    8.22330e+04    7.28074e+03   -2.30959e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55415e+04    7.34506e+05    1.13587e+06   -7.82015e+04   -9.43497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27424e+04   -7.32146e+06    1.50287e+06   -5.81859e+06    8.09981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09942e+02   -2.24692e+02   -2.85244e+01    5.94292e-06


DD  step 40909999  vol min/aver 0.700  load imb.: force  3.1%  pme mesh/force 0.589
           Step           Time
       40910000    81820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.25441e+04    1.22936e+05    8.27710e+04    7.47731e+03   -2.34156e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56100e+04    7.35176e+05    1.14350e+06   -7.82838e+04   -9.44564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.23888e+04   -7.32494e+06    1.50154e+06   -5.82341e+06    8.10153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09668e+02   -2.25164e+02    6.95606e+01    5.85302e-06


DD  step 40914999  vol min/aver 0.728  load imb.: force  3.5%  pme mesh/force 0.563
           Step           Time
       40915000    81830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28152e+04    1.21841e+05    8.22377e+04    7.42650e+03   -2.31966e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58138e+04    7.35376e+05    1.14186e+06   -7.81976e+04   -9.43517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26336e+04   -7.31656e+06    1.50192e+06   -5.81464e+06    8.10310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09746e+02   -2.24669e+02    8.02239e+01    6.00968e-06


DD  step 40919999  vol min/aver 0.704  load imb.: force  3.3%  pme mesh/force 0.560
           Step           Time
       40920000    81840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30634e+04    1.22501e+05    8.28054e+04    7.48642e+03   -2.31944e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54644e+04    7.35225e+05    1.13953e+06   -7.80584e+04   -9.43708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33451e+04   -7.31892e+06    1.50385e+06   -5.81506e+06    8.10493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10146e+02   -2.23871e+02    2.72904e+01    5.89415e-06


DD  step 40924999  vol min/aver 0.744  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       40925000    81850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36761e+04    1.23935e+05    8.29111e+04    7.42908e+03   -2.34141e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53558e+04    7.34569e+05    1.13802e+06   -7.81732e+04   -9.43052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31204e+04   -7.31310e+06    1.50446e+06   -5.80864e+06    8.10667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10270e+02   -2.24530e+02    3.91519e+00    5.98585e-06


DD  step 40929999  vol min/aver 0.725  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       40930000    81860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37408e+04    1.22857e+05    8.23711e+04    7.41742e+03   -2.34651e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56489e+04    7.34864e+05    1.13744e+06   -7.82388e+04   -9.43333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31884e+04   -7.31751e+06    1.50443e+06   -5.81308e+06    8.10837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10264e+02   -2.24906e+02    5.15253e+01    5.87174e-06


DD  step 40934999  vol min/aver 0.729  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       40935000    81870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33035e+04    1.22921e+05    8.23224e+04    7.45679e+03   -2.29625e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55512e+04    7.34315e+05    1.14393e+06   -7.81665e+04   -9.44405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28147e+04   -7.32257e+06    1.50517e+06   -5.81740e+06    8.11002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10417e+02   -2.24491e+02    7.53299e+01    6.02616e-06


DD  step 40939999  vol min/aver 0.712  load imb.: force  2.4%  pme mesh/force 0.585
           Step           Time
       40940000    81880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35205e+04    1.22592e+05    8.22572e+04    7.32409e+03   -2.32210e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55892e+04    7.35351e+05    1.13863e+06   -7.82212e+04   -9.43698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29351e+04   -7.32022e+06    1.49814e+06   -5.82209e+06    8.11173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08967e+02   -2.24805e+02   -1.06508e+01    5.97802e-06


DD  step 40944999  vol min/aver 0.700  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       40945000    81890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34686e+04    1.23389e+05    8.24608e+04    7.59769e+03   -2.34937e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58896e+04    7.33543e+05    1.13788e+06   -7.81696e+04   -9.43688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.23019e+04   -7.32201e+06    1.49948e+06   -5.82253e+06    8.11340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09244e+02   -2.24509e+02    2.17944e+01    5.86023e-06


DD  step 40949999  vol min/aver 0.716  load imb.: force  3.2%  pme mesh/force 0.566
           Step           Time
       40950000    81900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33784e+04    1.22358e+05    8.22825e+04    7.22901e+03   -2.36108e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56044e+04    7.34521e+05    1.13553e+06   -7.82236e+04   -9.43104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28372e+04   -7.31914e+06    1.50427e+06   -5.81487e+06    8.11496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10232e+02   -2.24819e+02   -7.88251e+00    5.98039e-06


DD  step 40954999  vol min/aver 0.725  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       40955000    81910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36513e+04    1.23078e+05    8.26007e+04    7.42320e+03   -2.31387e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54322e+04    7.34521e+05    1.13794e+06   -7.80957e+04   -9.42928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33191e+04   -7.31254e+06    1.50128e+06   -5.81127e+06    8.11675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09614e+02   -2.24085e+02    1.36669e+01    5.90392e-06


DD  step 40959999  vol min/aver 0.714  load imb.: force  2.9%  pme mesh/force 0.547
           Step           Time
       40960000    81920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35897e+04    1.22784e+05    8.22658e+04    7.41206e+03   -2.31509e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58131e+04    7.34751e+05    1.13685e+06   -7.82021e+04   -9.43258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30402e+04   -7.31743e+06    1.50500e+06   -5.81243e+06    8.11842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10382e+02   -2.24695e+02   -1.41142e+01    5.90058e-06


DD  step 40964999  vol min/aver 0.713  load imb.: force  2.9%  pme mesh/force 0.577
           Step           Time
       40965000    81930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30655e+04    1.23030e+05    8.25728e+04    7.59622e+03   -2.34184e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55837e+04    7.34570e+05    1.13549e+06   -7.81345e+04   -9.42900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29725e+04   -7.31566e+06    1.50156e+06   -5.81411e+06    8.12004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09672e+02   -2.24307e+02   -1.72807e+01    5.92911e-06


DD  step 40969999  vol min/aver 0.724  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       40970000    81940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32811e+04    1.23929e+05    8.25173e+04    7.56456e+03   -2.31807e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55088e+04    7.34146e+05    1.13725e+06   -7.81254e+04   -9.43298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28421e+04   -7.31724e+06    1.50558e+06   -5.81166e+06    8.12177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10502e+02   -2.24255e+02    2.30720e+01    5.89595e-06


DD  step 40974999  vol min/aver 0.710  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       40975000    81950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35314e+04    1.23070e+05    8.27643e+04    7.50602e+03   -2.33376e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56454e+04    7.35120e+05    1.13340e+06   -7.81267e+04   -9.42654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29232e+04   -7.31405e+06    1.50525e+06   -5.80880e+06    8.12346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10433e+02   -2.24263e+02   -3.56070e+01    5.92916e-06


DD  step 40979999  vol min/aver 0.724  load imb.: force  3.2%  pme mesh/force 0.556
           Step           Time
       40980000    81960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35326e+04    1.23338e+05    8.25629e+04    7.34129e+03   -2.35012e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56011e+04    7.35024e+05    1.13469e+06   -7.80302e+04   -9.42589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30006e+04   -7.31233e+06    1.50344e+06   -5.80889e+06    8.12520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10061e+02   -2.23710e+02   -2.52060e+01    5.91589e-06


DD  step 40984999  vol min/aver 0.712  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       40985000    81970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33686e+04    1.23119e+05    8.20722e+04    7.32783e+03   -2.32989e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56866e+04    7.35001e+05    1.13060e+06   -7.81733e+04   -9.42521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30814e+04   -7.31643e+06    1.50285e+06   -5.81357e+06    8.12683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09940e+02   -2.24530e+02   -5.58277e+01    5.92686e-06


DD  step 40989999  vol min/aver 0.719  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       40990000    81980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30436e+04    1.23247e+05    8.22765e+04    7.29073e+03   -2.31248e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58753e+04    7.34856e+05    1.13363e+06   -7.82581e+04   -9.42950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28268e+04   -7.31783e+06    1.50007e+06   -5.81776e+06    8.12861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09366e+02   -2.25017e+02   -2.23221e-01    5.95648e-06


DD  step 40994999  vol min/aver 0.720  load imb.: force  2.9%  pme mesh/force 0.549
           Step           Time
       40995000    81990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30441e+04    1.23616e+05    8.24063e+04    7.32996e+03   -2.33030e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59198e+04    7.35508e+05    1.13822e+06   -7.81898e+04   -9.42955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28039e+04   -7.31219e+06    1.50696e+06   -5.80523e+06    8.13018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10787e+02   -2.24625e+02    5.76967e+01    5.85687e-06


DD  step 40999999  vol min/aver 0.716  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       41000000    82000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31646e+04    1.21881e+05    8.24385e+04    7.24562e+03   -2.32762e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54895e+04    7.35456e+05    1.13355e+06   -7.81946e+04   -9.42939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28634e+04   -7.31878e+06    1.49988e+06   -5.81890e+06    8.13190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09327e+02   -2.24652e+02   -1.62489e+01    5.92431e-06


DD  step 41004999  vol min/aver 0.714  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       41005000    82010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28610e+04    1.23193e+05    8.26014e+04    7.54820e+03   -2.33791e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56072e+04    7.34730e+05    1.13483e+06   -7.81708e+04   -9.43241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33041e+04   -7.31928e+06    1.50281e+06   -5.81647e+06    8.13360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09931e+02   -2.24515e+02   -3.22282e+01    5.91399e-06


DD  step 41009999  vol min/aver 0.720  load imb.: force  2.7%  pme mesh/force 0.550
           Step           Time
       41010000    82020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32231e+04    1.22881e+05    8.23184e+04    7.31660e+03   -2.32577e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57646e+04    7.35607e+05    1.14119e+06   -7.83498e+04   -9.44048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26793e+04   -7.32110e+06    1.50303e+06   -5.81807e+06    8.13542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09976e+02   -2.25544e+02    8.96816e+01    5.94027e-06

Writing checkpoint, step 41014500 at Tue Jan 17 00:02:32 2023



DD  step 41014999  vol min/aver 0.708  load imb.: force  3.5%  pme mesh/force 0.554
           Step           Time
       41015000    82030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33362e+04    1.23295e+05    8.22129e+04    7.62076e+03   -2.30033e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56018e+04    7.34251e+05    1.13380e+06   -7.82128e+04   -9.42765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26193e+04   -7.31613e+06    1.50188e+06   -5.81425e+06    8.13714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09739e+02   -2.24757e+02   -4.51648e+01    5.94854e-06


DD  step 41019999  vol min/aver 0.727  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       41020000    82040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41484e+04    1.22903e+05    8.24744e+04    7.36616e+03   -2.34518e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58296e+04    7.34074e+05    1.13788e+06   -7.81585e+04   -9.42921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29432e+04   -7.31320e+06    1.50230e+06   -5.81090e+06    8.13883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09826e+02   -2.24445e+02    3.45133e+01    5.95663e-06


DD  step 41024999  vol min/aver 0.717  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       41025000    82050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31647e+04    1.22914e+05    8.24463e+04    7.47553e+03   -2.35926e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58013e+04    7.35235e+05    1.13633e+06   -7.82183e+04   -9.42524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35289e+04   -7.31016e+06    1.50393e+06   -5.80623e+06    8.14042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10161e+02   -2.24788e+02    6.65908e+01    5.96637e-06


DD  step 41029999  vol min/aver 0.737  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       41030000    82060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40182e+04    1.23246e+05    8.24304e+04    7.27175e+03   -2.33231e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57594e+04    7.34438e+05    1.13482e+06   -7.82183e+04   -9.43044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29949e+04   -7.31701e+06    1.50388e+06   -5.81313e+06    8.14221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10152e+02   -2.24788e+02    1.34085e+00    5.90988e-06


DD  step 41034999  vol min/aver 0.720  load imb.: force  3.6%  pme mesh/force 0.584
           Step           Time
       41035000    82070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35861e+04    1.22345e+05    8.22917e+04    7.52720e+03   -2.32681e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57832e+04    7.34980e+05    1.13728e+06   -7.82854e+04   -9.43682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28068e+04   -7.32177e+06    1.50512e+06   -5.81665e+06    8.14385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10408e+02   -2.25174e+02    3.74661e+00    5.83153e-06


DD  step 41039999  vol min/aver 0.734  load imb.: force  3.3%  pme mesh/force 0.566
           Step           Time
       41040000    82080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28123e+04    1.23424e+05    8.24581e+04    7.25657e+03   -2.31224e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58986e+04    7.36013e+05    1.13775e+06   -7.80870e+04   -9.43830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28284e+04   -7.32107e+06    1.50462e+06   -5.81645e+06    8.14565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10303e+02   -2.24035e+02    1.66343e+01    5.92651e-06


DD  step 41044999  vol min/aver 0.722  load imb.: force  3.2%  pme mesh/force 0.573
           Step           Time
       41045000    82090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27091e+04    1.23217e+05    8.28408e+04    7.42964e+03   -2.35019e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57617e+04    7.35326e+05    1.13264e+06   -7.82017e+04   -9.43229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30495e+04   -7.32101e+06    1.50106e+06   -5.81996e+06    8.14721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09569e+02   -2.24693e+02   -4.04333e+01    5.90738e-06


DD  step 41049999  vol min/aver 0.721  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       41050000    82100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32350e+04    1.23818e+05    8.24871e+04    7.27406e+03   -2.31727e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59068e+04    7.34719e+05    1.13809e+06   -7.80725e+04   -9.43457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31417e+04   -7.31714e+06    1.50531e+06   -5.81184e+06    8.14885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10446e+02   -2.23952e+02   -8.78342e+00    5.97948e-06


DD  step 41054999  vol min/aver 0.724  load imb.: force  3.7%  pme mesh/force 0.575
           Step           Time
       41055000    82110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36921e+04    1.24402e+05    8.24945e+04    7.38158e+03   -2.31309e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54290e+04    7.33847e+05    1.13739e+06   -7.81703e+04   -9.43303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28884e+04   -7.31680e+06    1.50494e+06   -5.81186e+06    8.15066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10371e+02   -2.24513e+02   -3.29244e+01    5.94704e-06


DD  step 41059999  vol min/aver 0.719  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       41060000    82120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37180e+04    1.23341e+05    8.25822e+04    7.32658e+03   -2.31624e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56409e+04    7.34244e+05    1.14092e+06   -7.82382e+04   -9.44076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26848e+04   -7.32170e+06    1.50305e+06   -5.81865e+06    8.15231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09980e+02   -2.24903e+02    3.60320e+01    5.88664e-06


DD  step 41064999  vol min/aver 0.728  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       41065000    82130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.44214e+04    1.23151e+05    8.25366e+04    7.38758e+03   -2.32744e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54452e+04    7.35101e+05    1.13417e+06   -7.82943e+04   -9.43177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29140e+04   -7.31821e+06    1.50411e+06   -5.81410e+06    8.15398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10200e+02   -2.25225e+02   -3.25962e+01    5.90265e-06


DD  step 41069999  vol min/aver 0.690  load imb.: force  4.0%  pme mesh/force 0.567
           Step           Time
       41070000    82140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27471e+04    1.23281e+05    8.24669e+04    7.41553e+03   -2.33553e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59996e+04    7.34603e+05    1.13288e+06   -7.82150e+04   -9.42911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31998e+04   -7.31808e+06    1.50408e+06   -5.81400e+06    8.15550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10193e+02   -2.24769e+02   -1.19837e+01    5.88720e-06


DD  step 41074999  vol min/aver 0.732  load imb.: force  3.7%  pme mesh/force 0.565
           Step           Time
       41075000    82150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34978e+04    1.23028e+05    8.26647e+04    7.54049e+03   -2.32478e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57991e+04    7.35881e+05    1.13568e+06   -7.81805e+04   -9.43081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28070e+04   -7.31534e+06    1.50561e+06   -5.80973e+06    8.15722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10508e+02   -2.24571e+02   -1.87074e+01    5.89694e-06


DD  step 41079999  vol min/aver 0.727  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
       41080000    82160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31605e+04    1.23458e+05    8.21007e+04    7.51521e+03   -2.30089e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57175e+04    7.35495e+05    1.13408e+06   -7.81879e+04   -9.43188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29358e+04   -7.31862e+06    1.50057e+06   -5.81805e+06    8.15898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09469e+02   -2.24614e+02   -2.16690e+00    5.86529e-06


DD  step 41084999  vol min/aver 0.725  load imb.: force  3.1%  pme mesh/force 0.555
           Step           Time
       41085000    82170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33837e+04    1.22780e+05    8.21040e+04    7.34132e+03   -2.33263e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58377e+04    7.36026e+05    1.13659e+06   -7.81676e+04   -9.43407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32505e+04   -7.31825e+06    1.50298e+06   -5.81527e+06    8.16062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09966e+02   -2.24497e+02    2.40808e+01    5.82733e-06


DD  step 41089999  vol min/aver 0.735  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       41090000    82180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36171e+04    1.22990e+05    8.26323e+04    7.39263e+03   -2.32620e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54987e+04    7.36069e+05    1.13498e+06   -7.81391e+04   -9.42821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30059e+04   -7.31342e+06    1.49890e+06   -5.81452e+06    8.16239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09124e+02   -2.24334e+02   -1.93756e+01    5.88108e-06


DD  step 41094999  vol min/aver 0.715  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       41095000    82190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40699e+04    1.23326e+05    8.20541e+04    7.44836e+03   -2.35683e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53449e+04    7.34883e+05    1.13748e+06   -7.82756e+04   -9.43629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29071e+04   -7.32063e+06    1.50334e+06   -5.81728e+06    8.16394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10041e+02   -2.25117e+02   -4.76828e+00    5.89514e-06


DD  step 41099999  vol min/aver 0.714  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       41100000    82200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31305e+04    1.22289e+05    8.24124e+04    7.28126e+03   -2.34338e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58589e+04    7.35435e+05    1.14044e+06   -7.82349e+04   -9.44238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27823e+04   -7.32442e+06    1.50440e+06   -5.82002e+06    8.16551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10259e+02   -2.24884e+02    1.70182e+01    5.88437e-06


DD  step 41104999  vol min/aver 0.727  load imb.: force  3.2%  pme mesh/force 0.575
           Step           Time
       41105000    82210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30728e+04    1.23074e+05    8.28090e+04    7.35643e+03   -2.29485e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59415e+04    7.36207e+05    1.12991e+06   -7.81689e+04   -9.42569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29759e+04   -7.31546e+06    1.50200e+06   -5.81347e+06    8.16719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09763e+02   -2.24505e+02   -3.13372e+01    5.97257e-06


DD  step 41109999  vol min/aver 0.718  load imb.: force  4.2%  pme mesh/force 0.577
           Step           Time
       41110000    82220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39419e+04    1.23080e+05    8.24704e+04    7.68065e+03   -2.34309e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54627e+04    7.34867e+05    1.13259e+06   -7.81582e+04   -9.42481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27773e+04   -7.31353e+06    1.50186e+06   -5.81167e+06    8.16894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09734e+02   -2.24443e+02   -5.81391e+01    5.86653e-06


DD  step 41114999  vol min/aver 0.729  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       41115000    82230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35998e+04    1.23233e+05    8.25163e+04    7.46142e+03   -2.34602e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56117e+04    7.35020e+05    1.13876e+06   -7.83681e+04   -9.43826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31151e+04   -7.32077e+06    1.50591e+06   -5.81486e+06    8.17060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10570e+02   -2.25649e+02    6.39933e+01    5.96354e-06


DD  step 41119999  vol min/aver 0.738  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       41120000    82240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38129e+04    1.23138e+05    8.27143e+04    7.45072e+03   -2.36555e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55736e+04    7.34593e+05    1.13642e+06   -7.81761e+04   -9.43070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27884e+04   -7.31604e+06    1.50240e+06   -5.81364e+06    8.17231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09846e+02   -2.24546e+02   -2.38415e+01    5.96352e-06


DD  step 41124999  vol min/aver 0.726  load imb.: force  2.8%  pme mesh/force 0.552
           Step           Time
       41125000    82250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34083e+04    1.22212e+05    8.23137e+04    7.46345e+03   -2.32117e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56133e+04    7.35668e+05    1.14044e+06   -7.82017e+04   -9.43492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28601e+04   -7.31636e+06    1.50369e+06   -5.81267e+06    8.17395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10112e+02   -2.24693e+02    2.47091e+01    5.93399e-06


DD  step 41129999  vol min/aver 0.720  load imb.: force  3.2%  pme mesh/force 0.567
           Step           Time
       41130000    82260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33904e+04    1.22846e+05    8.25524e+04    7.58056e+03   -2.32495e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57407e+04    7.33970e+05    1.13655e+06   -7.82992e+04   -9.42995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30567e+04   -7.31582e+06    1.50174e+06   -5.81407e+06    8.17569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09711e+02   -2.25253e+02    5.24779e+01    5.88970e-06


DD  step 41134999  vol min/aver 0.743  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       41135000    82270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35960e+04    1.23956e+05    8.22296e+04    7.36823e+03   -2.30916e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58501e+04    7.34292e+05    1.13373e+06   -7.81909e+04   -9.43029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30198e+04   -7.31753e+06    1.50479e+06   -5.81274e+06    8.17742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10339e+02   -2.24631e+02   -2.06497e-01    5.95659e-06


DD  step 41139999  vol min/aver 0.715  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       41140000    82280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33243e+04    1.23560e+05    8.26645e+04    7.47920e+03   -2.34364e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55719e+04    7.35128e+05    1.13675e+06   -7.82604e+04   -9.43157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25379e+04   -7.31626e+06    1.50058e+06   -5.81567e+06    8.17911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09472e+02   -2.25030e+02    8.10951e+00    5.86812e-06


DD  step 41144999  vol min/aver 0.722  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       41145000    82290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36960e+04    1.23616e+05    8.24593e+04    7.31028e+03   -2.34895e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56751e+04    7.35420e+05    1.13488e+06   -7.81547e+04   -9.42936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30382e+04   -7.31491e+06    1.50303e+06   -5.81189e+06    8.18080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09975e+02   -2.24423e+02   -2.66667e+01    5.89680e-06


DD  step 41149999  vol min/aver 0.720  load imb.: force  4.2%  pme mesh/force 0.578
           Step           Time
       41150000    82300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36474e+04    1.23252e+05    8.22735e+04    7.52095e+03   -2.32763e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57623e+04    7.34771e+05    1.13872e+06   -7.82147e+04   -9.43327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27214e+04   -7.31610e+06    1.50361e+06   -5.81249e+06    8.18253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10096e+02   -2.24768e+02    1.96091e+01    5.92034e-06

Writing checkpoint, step 41150350 at Tue Jan 17 00:17:32 2023



DD  step 41154999  vol min/aver 0.712  load imb.: force  3.5%  pme mesh/force 0.579
           Step           Time
       41155000    82310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35038e+04    1.23222e+05    8.19936e+04    7.38038e+03   -2.33959e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55588e+04    7.35033e+05    1.13658e+06   -7.82068e+04   -9.43085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30896e+04   -7.31610e+06    1.50089e+06   -5.81520e+06    8.18414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09535e+02   -2.24722e+02    1.97415e+00    5.92206e-06


DD  step 41159999  vol min/aver 0.730  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       41160000    82320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31589e+04    1.23710e+05    8.28286e+04    7.37698e+03   -2.32644e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56898e+04    7.35480e+05    1.13730e+06   -7.82266e+04   -9.43440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29251e+04   -7.31742e+06    1.49972e+06   -5.81771e+06    8.18586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09293e+02   -2.24836e+02    2.26443e+01    5.92701e-06


DD  step 41164999  vol min/aver 0.729  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       41165000    82330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33967e+04    1.23677e+05    8.27285e+04    7.40906e+03   -2.35789e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52824e+04    7.33948e+05    1.13798e+06   -7.83306e+04   -9.43713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27243e+04   -7.32190e+06    1.50150e+06   -5.82040e+06    8.18755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09660e+02   -2.25433e+02    2.01084e+01    5.90180e-06


DD  step 41169999  vol min/aver 0.710  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       41170000    82340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29671e+04    1.23216e+05    8.21620e+04    7.35340e+03   -2.34038e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58746e+04    7.34500e+05    1.13298e+06   -7.81120e+04   -9.43032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28405e+04   -7.31995e+06    1.50223e+06   -5.81772e+06    8.18918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09812e+02   -2.24178e+02   -2.67075e-01    5.93867e-06


DD  step 41174999  vol min/aver 0.725  load imb.: force  3.3%  pme mesh/force 0.568
           Step           Time
       41175000    82350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31170e+04    1.23158e+05    8.21099e+04    7.38978e+03   -2.31561e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56019e+04    7.35411e+05    1.13361e+06   -7.82121e+04   -9.42960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29909e+04   -7.31758e+06    1.50254e+06   -5.81504e+06    8.19081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09876e+02   -2.24753e+02   -4.11748e+01    5.92030e-06


DD  step 41179999  vol min/aver 0.725  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       41180000    82360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29114e+04    1.21920e+05    8.21320e+04    7.50759e+03   -2.31744e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59904e+04    7.35881e+05    1.13529e+06   -7.82419e+04   -9.43394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32022e+04   -7.32052e+06    1.50611e+06   -5.81441e+06    8.19245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10612e+02   -2.24924e+02    8.20540e+01    5.97914e-06


DD  step 41184999  vol min/aver 0.727  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       41185000    82370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29280e+04    1.23665e+05    8.24120e+04    7.59301e+03   -2.31557e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57722e+04    7.35761e+05    1.13930e+06   -7.82306e+04   -9.43966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30910e+04   -7.32052e+06    1.50161e+06   -5.81891e+06    8.19422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09683e+02   -2.24859e+02    5.14658e+01    5.94232e-06


DD  step 41189999  vol min/aver 0.721  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       41190000    82380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32399e+04    1.23542e+05    8.26757e+04    7.50338e+03   -2.33582e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55447e+04    7.34775e+05    1.13880e+06   -7.81475e+04   -9.43193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28378e+04   -7.31452e+06    1.50284e+06   -5.81168e+06    8.19589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09937e+02   -2.24382e+02    1.25191e+01    5.99761e-06


DD  step 41194999  vol min/aver 0.725  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       41195000    82390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32799e+04    1.23405e+05    8.23083e+04    7.54677e+03   -2.33015e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55491e+04    7.34408e+05    1.14014e+06   -7.82750e+04   -9.43915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29873e+04   -7.32110e+06    1.50311e+06   -5.81799e+06    8.19750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09993e+02   -2.25114e+02    1.60063e+01    5.91022e-06


DD  step 41199999  vol min/aver 0.719  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       41200000    82400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31484e+04    1.23110e+05    8.23811e+04    7.38614e+03   -2.34542e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59796e+04    7.35464e+05    1.14383e+06   -7.82464e+04   -9.44108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26427e+04   -7.31884e+06    1.50169e+06   -5.81716e+06    8.19930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09699e+02   -2.24949e+02    1.35305e+02    5.93319e-06


DD  step 41204999  vol min/aver 0.724  load imb.: force  2.1%  pme mesh/force 0.568
           Step           Time
       41205000    82410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40200e+04    1.22834e+05    8.26709e+04    7.20837e+03   -2.35129e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55735e+04    7.35787e+05    1.13956e+06   -7.82151e+04   -9.43649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28224e+04   -7.31774e+06    1.50292e+06   -5.81482e+06    8.20108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09954e+02   -2.24770e+02    5.15405e+00    5.90638e-06


DD  step 41209999  vol min/aver 0.724  load imb.: force  3.2%  pme mesh/force 0.551
           Step           Time
       41210000    82420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34008e+04    1.22464e+05    8.21715e+04    7.40543e+03   -2.34353e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57706e+04    7.35772e+05    1.13658e+06   -7.81486e+04   -9.43460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28606e+04   -7.31977e+06    1.50283e+06   -5.81694e+06    8.20266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09935e+02   -2.24389e+02   -9.95886e+00    6.01229e-06


DD  step 41214999  vol min/aver 0.731  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       41215000    82430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32346e+04    1.22895e+05    8.31439e+04    7.47614e+03   -2.35726e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58800e+04    7.36084e+05    1.13902e+06   -7.82155e+04   -9.43547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29637e+04   -7.31656e+06    1.50343e+06   -5.81313e+06    8.20439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10059e+02   -2.24772e+02    1.71140e+01    5.96089e-06


DD  step 41219999  vol min/aver 0.709  load imb.: force  3.3%  pme mesh/force 0.571
           Step           Time
       41220000    82440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34692e+04    1.22939e+05    8.20888e+04    7.35609e+03   -2.34829e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56329e+04    7.34487e+05    1.13805e+06   -7.81780e+04   -9.43566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30871e+04   -7.32021e+06    1.50140e+06   -5.81880e+06    8.20602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09641e+02   -2.24557e+02    1.92409e+01    5.86618e-06


DD  step 41224999  vol min/aver 0.716  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       41225000    82450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31793e+04    1.23464e+05    8.26092e+04    7.36394e+03   -2.33654e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57710e+04    7.34908e+05    1.14231e+06   -7.82212e+04   -9.44288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28848e+04   -7.32197e+06    1.50505e+06   -5.81692e+06    8.20771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10392e+02   -2.24805e+02    2.99185e+01    5.91341e-06


DD  step 41229999  vol min/aver 0.726  load imb.: force  3.5%  pme mesh/force 0.548
           Step           Time
       41230000    82460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29632e+04    1.23270e+05    8.21163e+04    7.42317e+03   -2.32569e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57522e+04    7.34675e+05    1.13832e+06   -7.81548e+04   -9.43290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27541e+04   -7.31705e+06    1.49987e+06   -5.81718e+06    8.20939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09324e+02   -2.24424e+02    4.53488e+01    5.92017e-06


DD  step 41234999  vol min/aver 0.726  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       41235000    82470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32150e+04    1.23686e+05    8.18681e+04    7.30186e+03   -2.32380e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57899e+04    7.33734e+05    1.13680e+06   -7.81547e+04   -9.43031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29616e+04   -7.31634e+06    1.50297e+06   -5.81338e+06    8.21106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09963e+02   -2.24424e+02    1.71958e+01    5.92777e-06


DD  step 41239999  vol min/aver 0.724  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       41240000    82480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34710e+04    1.22900e+05    8.22984e+04    7.43046e+03   -2.32331e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57336e+04    7.34026e+05    1.14017e+06   -7.81983e+04   -9.43363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28272e+04   -7.31620e+06    1.50569e+06   -5.81051e+06    8.21273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10525e+02   -2.24673e+02    7.30835e+01    5.88959e-06


DD  step 41244999  vol min/aver 0.723  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       41245000    82490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35123e+04    1.23309e+05    8.27658e+04    7.38270e+03   -2.33687e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57955e+04    7.34015e+05    1.14103e+06   -7.81998e+04   -9.43315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28411e+04   -7.31407e+06    1.50287e+06   -5.81120e+06    8.21450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09943e+02   -2.24682e+02    8.21718e+01    5.94420e-06


DD  step 41249999  vol min/aver 0.718  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       41250000    82500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42722e+04    1.23611e+05    8.21060e+04    7.22287e+03   -2.34158e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55311e+04    7.33145e+05    1.13626e+06   -7.80735e+04   -9.42660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30821e+04   -7.31285e+06    1.50245e+06   -5.81040e+06    8.21620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09856e+02   -2.23958e+02   -4.91882e+01    5.92897e-06


DD  step 41254999  vol min/aver 0.734  load imb.: force  3.0%  pme mesh/force 0.573
           Step           Time
       41255000    82510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.44711e+04    1.23820e+05    8.23073e+04    7.37552e+03   -2.35306e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54492e+04    7.33941e+05    1.13545e+06   -7.81705e+04   -9.42536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32679e+04   -7.31098e+06    1.50522e+06   -5.80576e+06    8.21787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10427e+02   -2.24514e+02   -1.65968e+00    5.94902e-06


DD  step 41259999  vol min/aver 0.730  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       41260000    82520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33086e+04    1.22427e+05    8.25090e+04    7.31822e+03   -2.34756e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60518e+04    7.35177e+05    1.13851e+06   -7.82410e+04   -9.43236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32958e+04   -7.31548e+06    1.50499e+06   -5.81049e+06    8.21954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10381e+02   -2.24918e+02    7.68501e+01    5.89571e-06


DD  step 41264999  vol min/aver 0.725  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
       41265000    82530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35093e+04    1.23189e+05    8.28296e+04    7.55482e+03   -2.32675e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57158e+04    7.33459e+05    1.13316e+06   -7.81502e+04   -9.42304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28485e+04   -7.31218e+06    1.50185e+06   -5.81034e+06    8.22123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09733e+02   -2.24397e+02    3.13802e+00    5.92056e-06


DD  step 41269999  vol min/aver 0.733  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       41270000    82540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39558e+04    1.23057e+05    8.23197e+04    7.23835e+03   -2.32335e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57913e+04    7.34373e+05    1.13683e+06   -7.82201e+04   -9.43343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29684e+04   -7.31834e+06    1.50056e+06   -5.81779e+06    8.22297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09466e+02   -2.24799e+02    1.78625e+01    5.91459e-06


DD  step 41274999  vol min/aver 0.727  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       41275000    82550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34512e+04    1.23276e+05    8.23818e+04    7.31498e+03   -2.33088e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56879e+04    7.34409e+05    1.13383e+06   -7.81382e+04   -9.43125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32214e+04   -7.31912e+06    1.50094e+06   -5.81819e+06    8.22463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09545e+02   -2.24329e+02   -5.75831e+01    5.95964e-06


DD  step 41279999  vol min/aver 0.737  load imb.: force  4.6%  pme mesh/force 0.582
           Step           Time
       41280000    82560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33504e+04    1.22951e+05    8.21395e+04    7.44263e+03   -2.28150e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59165e+04    7.34341e+05    1.13641e+06   -7.80690e+04   -9.43332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28700e+04   -7.31879e+06    1.50257e+06   -5.81622e+06    8.22632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09881e+02   -2.23932e+02   -1.41201e+01    5.90012e-06


DD  step 41284999  vol min/aver 0.736  load imb.: force  3.8%  pme mesh/force 0.571
           Step           Time
       41285000    82570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34040e+04    1.23649e+05    8.24703e+04    7.54498e+03   -2.31432e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57530e+04    7.33153e+05    1.13120e+06   -7.80880e+04   -9.42117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35618e+04   -7.31166e+06    1.50726e+06   -5.80441e+06    8.22793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10848e+02   -2.24041e+02   -3.56267e+01    5.99595e-06

Writing checkpoint, step 41286200 at Tue Jan 17 00:32:32 2023



DD  step 41289999  vol min/aver 0.721  load imb.: force  4.5%  pme mesh/force 0.588
           Step           Time
       41290000    82580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30199e+04    1.23813e+05    8.20032e+04    7.49697e+03   -2.29715e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58425e+04    7.34002e+05    1.13240e+06   -7.81173e+04   -9.42031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30107e+04   -7.30982e+06    1.50303e+06   -5.80679e+06    8.22974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09975e+02   -2.24209e+02   -8.29337e+00    5.89663e-06


DD  step 41294999  vol min/aver 0.717  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       41295000    82590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34649e+04    1.22406e+05    8.25466e+04    7.42359e+03   -2.32072e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52842e+04    7.32774e+05    1.14334e+06   -7.81614e+04   -9.43805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34139e+04   -7.31877e+06    1.50185e+06   -5.81693e+06    8.23144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09732e+02   -2.24462e+02    4.71760e+01    5.94383e-06


DD  step 41299999  vol min/aver 0.745  load imb.: force  3.6%  pme mesh/force 0.567
           Step           Time
       41300000    82600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37011e+04    1.22265e+05    8.25668e+04    7.37442e+03   -2.34102e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57304e+04    7.34348e+05    1.14323e+06   -7.82327e+04   -9.44016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28156e+04   -7.31977e+06    1.50044e+06   -5.81933e+06    8.23310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09441e+02   -2.24871e+02    5.45622e+01    5.91738e-06


DD  step 41304999  vol min/aver 0.720  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       41305000    82610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36975e+04    1.22472e+05    8.23472e+04    7.26661e+03   -2.31104e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59044e+04    7.33714e+05    1.13422e+06   -7.81185e+04   -9.42626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32367e+04   -7.31463e+06    1.50245e+06   -5.81218e+06    8.23482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09857e+02   -2.24216e+02    1.30789e+00    5.89092e-06


DD  step 41309999  vol min/aver 0.734  load imb.: force  3.5%  pme mesh/force 0.557
           Step           Time
       41310000    82620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30070e+04    1.21938e+05    8.25376e+04    7.45340e+03   -2.31030e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58596e+04    7.33506e+05    1.12881e+06   -7.81402e+04   -9.42544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30397e+04   -7.32054e+06    1.50385e+06   -5.81668e+06    8.23642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10146e+02   -2.24340e+02   -5.41602e+01    5.89310e-06


DD  step 41314999  vol min/aver 0.748  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       41315000    82630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34824e+04    1.23101e+05    8.23623e+04    7.39411e+03   -2.32775e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59536e+04    7.34504e+05    1.13755e+06   -7.82413e+04   -9.43354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28474e+04   -7.31787e+06    1.50420e+06   -5.81367e+06    8.23803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10217e+02   -2.24921e+02    4.12562e+01    5.89384e-06


DD  step 41319999  vol min/aver 0.720  load imb.: force  3.2%  pme mesh/force 0.557
           Step           Time
       41320000    82640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32542e+04    1.23718e+05    8.18173e+04    7.47730e+03   -2.31648e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54170e+04    7.34089e+05    1.12977e+06   -7.81606e+04   -9.42327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28785e+04   -7.31617e+06    1.50507e+06   -5.81110e+06    8.23970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10397e+02   -2.24457e+02   -5.77424e+01    5.97711e-06


DD  step 41324999  vol min/aver 0.723  load imb.: force  3.0%  pme mesh/force 0.531
           Step           Time
       41325000    82650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32256e+04    1.22326e+05    8.21300e+04    7.33816e+03   -2.31455e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59663e+04    7.35571e+05    1.13300e+06   -7.81545e+04   -9.43018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27710e+04   -7.31916e+06    1.50259e+06   -5.81656e+06    8.24146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09886e+02   -2.24422e+02   -2.19612e+01    5.88445e-06


DD  step 41329999  vol min/aver 0.722  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       41330000    82660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32570e+04    1.23180e+05    8.24584e+04    7.37729e+03   -2.33543e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56765e+04    7.34665e+05    1.13567e+06   -7.81873e+04   -9.42815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32441e+04   -7.31416e+06    1.50199e+06   -5.81217e+06    8.24319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09761e+02   -2.24611e+02    1.36389e+01    5.87443e-06


DD  step 41334999  vol min/aver 0.726  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       41335000    82670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29568e+04    1.22970e+05    8.22379e+04    7.35238e+03   -2.30909e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58257e+04    7.33915e+05    1.13166e+06   -7.81215e+04   -9.42714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29439e+04   -7.31849e+06    1.50495e+06   -5.81354e+06    8.24472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10373e+02   -2.24233e+02   -4.57748e+01    5.85178e-06


DD  step 41339999  vol min/aver 0.731  load imb.: force  3.0%  pme mesh/force 0.548
           Step           Time
       41340000    82680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29697e+04    1.23057e+05    8.19519e+04    7.58402e+03   -2.28541e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57917e+04    7.33881e+05    1.14127e+06   -7.82636e+04   -9.44110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29705e+04   -7.32274e+06    1.50293e+06   -5.81981e+06    8.24650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09956e+02   -2.25049e+02    4.97389e+01    5.88882e-06


DD  step 41344999  vol min/aver 0.726  load imb.: force  4.1%  pme mesh/force 0.578
           Step           Time
       41345000    82690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34975e+04    1.23484e+05    8.23296e+04    7.29736e+03   -2.32310e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57966e+04    7.34373e+05    1.13130e+06   -7.81931e+04   -9.42107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31646e+04   -7.31124e+06    1.50328e+06   -5.80796e+06    8.24822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10029e+02   -2.24643e+02   -1.70474e+01    5.89609e-06


DD  step 41349999  vol min/aver 0.730  load imb.: force  3.2%  pme mesh/force 0.554
           Step           Time
       41350000    82700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39203e+04    1.23207e+05    8.18477e+04    7.62368e+03   -2.31877e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56507e+04    7.33904e+05    1.13644e+06   -7.82188e+04   -9.43320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28156e+04   -7.31920e+06    1.50334e+06   -5.81585e+06    8.24992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10041e+02   -2.24791e+02    3.56064e+00    5.89306e-06


DD  step 41354999  vol min/aver 0.723  load imb.: force  3.4%  pme mesh/force 0.567
           Step           Time
       41355000    82710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31173e+04    1.22655e+05    8.24527e+04    7.60964e+03   -2.32650e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56576e+04    7.34220e+05    1.13849e+06   -7.82842e+04   -9.43361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29909e+04   -7.31797e+06    1.50060e+06   -5.81738e+06    8.25161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09475e+02   -2.25167e+02    5.54254e+01    5.93372e-06


DD  step 41359999  vol min/aver 0.731  load imb.: force  3.1%  pme mesh/force 0.555
           Step           Time
       41360000    82720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38604e+04    1.23364e+05    8.21663e+04    7.53877e+03   -2.31232e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56448e+04    7.33927e+05    1.13700e+06   -7.82294e+04   -9.42961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31210e+04   -7.31434e+06    1.50189e+06   -5.81245e+06    8.25336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09741e+02   -2.24852e+02    3.48770e+01    5.90486e-06


DD  step 41364999  vol min/aver 0.714  load imb.: force  2.9%  pme mesh/force 0.582
           Step           Time
       41365000    82730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27798e+04    1.23202e+05    8.18436e+04    7.42431e+03   -2.30884e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58107e+04    7.33317e+05    1.13426e+06   -7.81938e+04   -9.42586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31794e+04   -7.31532e+06    1.50430e+06   -5.81102e+06    8.25493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10237e+02   -2.24648e+02    5.12390e+00    5.98194e-06


DD  step 41369999  vol min/aver 0.720  load imb.: force  3.2%  pme mesh/force 0.561
           Step           Time
       41370000    82740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34716e+04    1.22450e+05    8.23015e+04    7.15687e+03   -2.29927e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56134e+04    7.34705e+05    1.13103e+06   -7.82156e+04   -9.42455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31055e+04   -7.31593e+06    1.50315e+06   -5.81277e+06    8.25664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10002e+02   -2.24773e+02   -3.51796e+01    5.92297e-06


DD  step 41374999  vol min/aver 0.715  load imb.: force  4.6%  pme mesh/force 0.562
           Step           Time
       41375000    82750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35320e+04    1.22713e+05    8.23029e+04    7.42373e+03   -2.31432e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57236e+04    7.34721e+05    1.13488e+06   -7.82625e+04   -9.43315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27961e+04   -7.32046e+06    1.50297e+06   -5.81749e+06    8.25839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09964e+02   -2.25042e+02   -1.24191e+00    5.88485e-06


DD  step 41379999  vol min/aver 0.729  load imb.: force  3.3%  pme mesh/force 0.564
           Step           Time
       41380000    82760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32277e+04    1.22648e+05    8.19397e+04    7.49963e+03   -2.30211e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60220e+04    7.34392e+05    1.13405e+06   -7.81475e+04   -9.43210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30214e+04   -7.32047e+06    1.50223e+06   -5.81824e+06    8.26007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09811e+02   -2.24382e+02   -3.36151e+01    5.83576e-06


DD  step 41384999  vol min/aver 0.732  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       41385000    82770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31866e+04    1.23024e+05    8.23306e+04    7.49918e+03   -2.30043e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58915e+04    7.33982e+05    1.14024e+06   -7.82319e+04   -9.43674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31431e+04   -7.31868e+06    1.50388e+06   -5.81480e+06    8.26182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10152e+02   -2.24866e+02    4.42652e+01    5.92034e-06


DD  step 41389999  vol min/aver 0.714  load imb.: force  3.5%  pme mesh/force 0.568
           Step           Time
       41390000    82780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29775e+04    1.23192e+05    8.23172e+04    7.40037e+03   -2.27672e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57764e+04    7.33417e+05    1.13801e+06   -7.82040e+04   -9.43803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29437e+04   -7.32296e+06    1.50462e+06   -5.81834e+06    8.26341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10305e+02   -2.24706e+02   -1.30795e+01    5.87603e-06


DD  step 41394999  vol min/aver 0.732  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       41395000    82790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34253e+04    1.23519e+05    8.25493e+04    7.49913e+03   -2.32646e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56786e+04    7.34108e+05    1.13968e+06   -7.82277e+04   -9.43427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33396e+04   -7.31596e+06    1.50378e+06   -5.81217e+06    8.26516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10132e+02   -2.24842e+02    3.97900e+01    5.84327e-06


DD  step 41399999  vol min/aver 0.720  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       41400000    82800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36308e+04    1.23581e+05    8.24782e+04    7.30701e+03   -2.33166e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54829e+04    7.33399e+05    1.13746e+06   -7.82458e+04   -9.43695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29809e+04   -7.32218e+06    1.50074e+06   -5.82144e+06    8.26684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09504e+02   -2.24946e+02   -3.60588e+00    5.90814e-06


DD  step 41404999  vol min/aver 0.729  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       41405000    82810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35521e+04    1.24202e+05    8.26679e+04    7.53863e+03   -2.32092e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56889e+04    7.33270e+05    1.13357e+06   -7.82296e+04   -9.42984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29220e+04   -7.31786e+06    1.49919e+06   -5.81867e+06    8.26864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09185e+02   -2.24853e+02   -2.63377e+01    5.83342e-06


DD  step 41409999  vol min/aver 0.717  load imb.: force  2.4%  pme mesh/force 0.578
           Step           Time
       41410000    82820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36597e+04    1.23644e+05    8.22081e+04    7.41592e+03   -2.31065e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55438e+04    7.33719e+05    1.13725e+06   -7.82694e+04   -9.43636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25387e+04   -7.32176e+06    1.50118e+06   -5.82058e+06    8.27024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09594e+02   -2.25082e+02    2.03130e+00    5.88364e-06


DD  step 41414999  vol min/aver 0.716  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       41415000    82830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34304e+04    1.23160e+05    8.23206e+04    7.46019e+03   -2.32589e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56957e+04    7.34815e+05    1.13348e+06   -7.81208e+04   -9.42984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30633e+04   -7.31780e+06    1.50411e+06   -5.81369e+06    8.27181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10198e+02   -2.24229e+02   -3.97096e+01    5.90237e-06


DD  step 41419999  vol min/aver 0.729  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       41420000    82840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30356e+04    1.24149e+05    8.20685e+04    7.64629e+03   -2.31041e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55523e+04    7.33977e+05    1.13362e+06   -7.81625e+04   -9.42458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.36490e+04   -7.31214e+06    1.50399e+06   -5.80815e+06    8.27356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10175e+02   -2.24468e+02    1.34538e+01    5.91618e-06

Writing checkpoint, step 41422150 at Tue Jan 17 00:47:32 2023



DD  step 41424999  vol min/aver 0.708  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       41425000    82850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35223e+04    1.22296e+05    8.24008e+04    7.30978e+03   -2.33405e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57712e+04    7.34537e+05    1.13535e+06   -7.82045e+04   -9.43066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32314e+04   -7.31778e+06    1.50239e+06   -5.81539e+06    8.27520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09844e+02   -2.24709e+02    1.07870e+01    5.91163e-06


DD  step 41429999  vol min/aver 0.735  load imb.: force  3.9%  pme mesh/force 0.579
           Step           Time
       41430000    82860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28678e+04    1.22834e+05    8.23756e+04    7.41422e+03   -2.29061e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58215e+04    7.34779e+05    1.13554e+06   -7.81730e+04   -9.43042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30559e+04   -7.31680e+06    1.50532e+06   -5.81148e+06    8.27687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10449e+02   -2.24528e+02    9.74388e+00    5.93642e-06


DD  step 41434999  vol min/aver 0.720  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       41435000    82870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34796e+04    1.22747e+05    8.20368e+04    7.42209e+03   -2.31121e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57500e+04    7.35492e+05    1.13824e+06   -7.81074e+04   -9.43786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30799e+04   -7.32082e+06    1.50574e+06   -5.81509e+06    8.27864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10535e+02   -2.24152e+02   -9.83917e-01    5.86496e-06


DD  step 41439999  vol min/aver 0.702  load imb.: force  3.9%  pme mesh/force 0.577
           Step           Time
       41440000    82880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34793e+04    1.24021e+05    8.15324e+04    7.18159e+03   -2.27716e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55010e+04    7.35306e+05    1.13203e+06   -7.82285e+04   -9.42445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26684e+04   -7.31373e+06    1.50258e+06   -5.81115e+06    8.28037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09883e+02   -2.24847e+02   -8.31909e+00    5.83240e-06


DD  step 41444999  vol min/aver 0.730  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       41445000    82890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36124e+04    1.22567e+05    8.21920e+04    7.54206e+03   -2.29998e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53706e+04    7.33805e+05    1.12838e+06   -7.81660e+04   -9.42258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29737e+04   -7.31730e+06    1.49883e+06   -5.81847e+06    8.28200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09110e+02   -2.24488e+02   -1.01982e+02    5.82726e-06


DD  step 41449999  vol min/aver 0.717  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       41450000    82900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29954e+04    1.22523e+05    8.21462e+04    7.41833e+03   -2.28995e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55812e+04    7.34773e+05    1.13544e+06   -7.81672e+04   -9.43168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32941e+04   -7.31858e+06    1.50356e+06   -5.81502e+06    8.28358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10085e+02   -2.24495e+02   -4.09853e+01    5.94166e-06


DD  step 41454999  vol min/aver 0.734  load imb.: force  4.8%  pme mesh/force 0.599
           Step           Time
       41455000    82910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36640e+04    1.22927e+05    8.23144e+04    7.24516e+03   -2.31797e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56256e+04    7.34832e+05    1.13602e+06   -7.81563e+04   -9.43149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31244e+04   -7.31708e+06    1.50378e+06   -5.81330e+06    8.28534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10131e+02   -2.24432e+02   -2.98708e+01    5.90351e-06


DD  step 41459999  vol min/aver 0.716  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       41460000    82920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28005e+04    1.22911e+05    8.27590e+04    7.45996e+03   -2.33272e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56815e+04    7.33813e+05    1.13367e+06   -7.81717e+04   -9.43216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27662e+04   -7.32180e+06    1.50009e+06   -5.82172e+06    8.28700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09370e+02   -2.24521e+02   -4.13705e+01    5.89347e-06


DD  step 41464999  vol min/aver 0.721  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       41465000    82930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31127e+04    1.23661e+05    8.24511e+04    7.27025e+03   -2.32919e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57181e+04    7.34290e+05    1.13375e+06   -7.81313e+04   -9.43284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31597e+04   -7.32085e+06    1.50503e+06   -5.81582e+06    8.28866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10388e+02   -2.24289e+02   -2.04540e+01    5.86947e-06


DD  step 41469999  vol min/aver 0.722  load imb.: force  3.9%  pme mesh/force 0.561
           Step           Time
       41470000    82940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39361e+04    1.23113e+05    8.24434e+04    7.35916e+03   -2.31151e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58569e+04    7.33968e+05    1.13529e+06   -7.82557e+04   -9.43163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30849e+04   -7.31796e+06    1.50120e+06   -5.81675e+06    8.29053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09599e+02   -2.25003e+02   -1.30539e+01    5.86916e-06


DD  step 41474999  vol min/aver 0.741  load imb.: force  2.5%  pme mesh/force 0.551
           Step           Time
       41475000    82950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39436e+04    1.23278e+05    8.17813e+04    7.38948e+03   -2.26656e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53186e+04    7.33734e+05    1.13452e+06   -7.81754e+04   -9.42436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28304e+04   -7.31240e+06    1.50422e+06   -5.80818e+06    8.29208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10221e+02   -2.24542e+02   -4.99660e+00    5.91513e-06


DD  step 41479999  vol min/aver 0.723  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       41480000    82960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30937e+04    1.23109e+05    8.27327e+04    7.45554e+03   -2.30458e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55705e+04    7.34451e+05    1.14105e+06   -7.81945e+04   -9.43770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34092e+04   -7.31807e+06    1.50700e+06   -5.81107e+06    8.29380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10795e+02   -2.24652e+02    1.52696e+01    5.91899e-06


DD  step 41484999  vol min/aver 0.731  load imb.: force  3.0%  pme mesh/force 0.572
           Step           Time
       41485000    82970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33465e+04    1.23619e+05    8.28469e+04    7.29722e+03   -2.32470e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56038e+04    7.35654e+05    1.14164e+06   -7.82141e+04   -9.43810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30600e+04   -7.31649e+06    1.50123e+06   -5.81526e+06    8.29562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09605e+02   -2.24764e+02    2.45613e+01    5.87487e-06


DD  step 41489999  vol min/aver 0.705  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       41490000    82980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34226e+04    1.23378e+05    8.23074e+04    7.37733e+03   -2.33078e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53669e+04    7.34658e+05    1.13766e+06   -7.81844e+04   -9.43169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28489e+04   -7.31616e+06    1.50050e+06   -5.81566e+06    8.29729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09454e+02   -2.24594e+02    6.44434e+00    5.91144e-06


DD  step 41494999  vol min/aver 0.727  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       41495000    82990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36459e+04    1.23095e+05    8.21701e+04    7.33932e+03   -2.29060e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57888e+04    7.34742e+05    1.13545e+06   -7.81154e+04   -9.42993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32130e+04   -7.31551e+06    1.50220e+06   -5.81330e+06    8.29901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09806e+02   -2.24198e+02   -2.32310e+01    5.86048e-06


DD  step 41499999  vol min/aver 0.747  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       41500000    83000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42947e+04    1.23502e+05    8.24689e+04    7.50626e+03   -2.32218e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51204e+04    7.33767e+05    1.13399e+06   -7.80481e+04   -9.42474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30373e+04   -7.31232e+06    1.50502e+06   -5.80730e+06    8.30063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10386e+02   -2.23812e+02   -4.84024e+01    5.86006e-06


DD  step 41504999  vol min/aver 0.714  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       41505000    83010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36412e+04    1.22448e+05    8.24642e+04    7.31937e+03   -2.31732e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53207e+04    7.34804e+05    1.13385e+06   -7.82463e+04   -9.43208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28282e+04   -7.32082e+06    1.50371e+06   -5.81711e+06    8.30228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10116e+02   -2.24949e+02   -3.25802e+01    5.89163e-06


DD  step 41509999  vol min/aver 0.724  load imb.: force  3.2%  pme mesh/force 0.569
           Step           Time
       41510000    83020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30893e+04    1.22681e+05    8.21610e+04    7.16805e+03   -2.28801e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56458e+04    7.34547e+05    1.13761e+06   -7.81364e+04   -9.43854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30527e+04   -7.32360e+06    1.50122e+06   -5.82239e+06    8.30405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09602e+02   -2.24318e+02   -1.63504e+01    5.94772e-06


DD  step 41514999  vol min/aver 0.726  load imb.: force  3.0%  pme mesh/force 0.556
           Step           Time
       41515000    83030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35047e+04    1.23474e+05    8.25654e+04    7.66511e+03   -2.29709e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55097e+04    7.32905e+05    1.14003e+06   -7.82310e+04   -9.43431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29410e+04   -7.31692e+06    1.50206e+06   -5.81486e+06    8.30574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09775e+02   -2.24861e+02    6.46211e+01    5.92099e-06


DD  step 41519999  vol min/aver 0.715  load imb.: force  4.1%  pme mesh/force 0.572
           Step           Time
       41520000    83040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34101e+04    1.23581e+05    8.25787e+04    7.46150e+03   -2.29116e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52602e+04    7.34325e+05    1.13728e+06   -7.81737e+04   -9.42969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31372e+04   -7.31374e+06    1.50265e+06   -5.81109e+06    8.30735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09898e+02   -2.24533e+02    6.89912e+00    5.89602e-06


DD  step 41524999  vol min/aver 0.722  load imb.: force  2.2%  pme mesh/force 0.550
           Step           Time
       41525000    83050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35130e+04    1.21279e+05    8.29603e+04    7.72670e+03   -2.34388e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55028e+04    7.34874e+05    1.13342e+06   -7.82292e+04   -9.43176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29843e+04   -7.32117e+06    1.50235e+06   -5.81882e+06    8.30894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09835e+02   -2.24851e+02   -1.88543e+01    5.93482e-06


DD  step 41529999  vol min/aver 0.729  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       41530000    83060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34609e+04    1.22350e+05    8.24709e+04    7.66918e+03   -2.31283e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56933e+04    7.34351e+05    1.13517e+06   -7.82207e+04   -9.42623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32351e+04   -7.31318e+06    1.49993e+06   -5.81325e+06    8.31070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09338e+02   -2.24802e+02    3.67207e+00    5.90264e-06


DD  step 41534999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.544
           Step           Time
       41535000    83070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36646e+04    1.23777e+05    8.23095e+04    7.54325e+03   -2.30674e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56549e+04    7.33409e+05    1.13249e+06   -7.81796e+04   -9.42896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30082e+04   -7.31835e+06    1.50655e+06   -5.81180e+06    8.31239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10701e+02   -2.24566e+02   -1.20988e+01    5.93308e-06


DD  step 41539999  vol min/aver 0.715  load imb.: force  4.1%  pme mesh/force 0.573
           Step           Time
       41540000    83080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33747e+04    1.23265e+05    8.17302e+04    7.28538e+03   -2.30362e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58376e+04    7.33614e+05    1.13185e+06   -7.82037e+04   -9.42534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30678e+04   -7.31655e+06    1.50307e+06   -5.81348e+06    8.31410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09984e+02   -2.24704e+02    9.66605e+00    5.92457e-06


DD  step 41544999  vol min/aver 0.733  load imb.: force  3.4%  pme mesh/force 0.542
           Step           Time
       41545000    83090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42389e+04    1.22955e+05    8.24349e+04    7.39187e+03   -2.32016e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54503e+04    7.33397e+05    1.13430e+06   -7.82798e+04   -9.42706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28208e+04   -7.31555e+06    1.50242e+06   -5.81314e+06    8.31586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09849e+02   -2.25141e+02   -9.28879e+00    5.86302e-06


DD  step 41549999  vol min/aver 0.736  load imb.: force  4.9%  pme mesh/force 0.602
           Step           Time
       41550000    83100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29021e+04    1.22577e+05    8.22168e+04    7.14751e+03   -2.30050e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55618e+04    7.34750e+05    1.13631e+06   -7.81827e+04   -9.43502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34033e+04   -7.32134e+06    1.50181e+06   -5.81953e+06    8.31751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09724e+02   -2.24584e+02   -4.93295e+00    5.91402e-06


DD  step 41554999  vol min/aver 0.732  load imb.: force  3.8%  pme mesh/force 0.565
           Step           Time
       41555000    83110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29331e+04    1.23719e+05    8.22247e+04    7.25081e+03   -2.30549e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57055e+04    7.33200e+05    1.13792e+06   -7.82540e+04   -9.43763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28748e+04   -7.32311e+06    1.50204e+06   -5.82107e+06    8.31915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09771e+02   -2.24993e+02    1.88288e+01    5.94811e-06

Writing checkpoint, step 41557850 at Tue Jan 17 01:02:32 2023



DD  step 41559999  vol min/aver 0.730  load imb.: force  2.5%  pme mesh/force 0.574
           Step           Time
       41560000    83120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39701e+04    1.22926e+05    8.23227e+04    7.48308e+03   -2.31168e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58426e+04    7.34319e+05    1.13294e+06   -7.81942e+04   -9.42756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29779e+04   -7.31610e+06    1.50153e+06   -5.81457e+06    8.32099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09666e+02   -2.24650e+02   -2.81486e+01    5.97258e-06


DD  step 41564999  vol min/aver 0.739  load imb.: force  3.3%  pme mesh/force 0.564
           Step           Time
       41565000    83130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32406e+04    1.23716e+05    8.23978e+04    7.49234e+03   -2.33401e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56406e+04    7.34056e+05    1.13745e+06   -7.82272e+04   -9.43159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31251e+04   -7.31604e+06    1.50510e+06   -5.81094e+06    8.32258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10404e+02   -2.24839e+02    4.46976e+01    5.91471e-06


DD  step 41569999  vol min/aver 0.729  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       41570000    83140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29027e+04    1.22815e+05    8.21965e+04    7.58701e+03   -2.29445e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59513e+04    7.34458e+05    1.13315e+06   -7.82381e+04   -9.43026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32728e+04   -7.31911e+06    1.50038e+06   -5.81873e+06    8.32432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09430e+02   -2.24902e+02   -5.24913e+00    5.90575e-06


DD  step 41574999  vol min/aver 0.736  load imb.: force  3.6%  pme mesh/force 0.567
           Step           Time
       41575000    83150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38644e+04    1.22274e+05    8.24305e+04    7.38245e+03   -2.29909e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55253e+04    7.33248e+05    1.13644e+06   -7.82037e+04   -9.42999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32576e+04   -7.31676e+06    1.50650e+06   -5.81025e+06    8.32589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10693e+02   -2.24704e+02    9.98579e+00    5.91994e-06


DD  step 41579999  vol min/aver 0.729  load imb.: force  4.0%  pme mesh/force 0.575
           Step           Time
       41580000    83160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29393e+04    1.23023e+05    8.27498e+04    7.52422e+03   -2.31406e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56095e+04    7.34954e+05    1.13300e+06   -7.81620e+04   -9.43150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29130e+04   -7.32009e+06    1.50604e+06   -5.81405e+06    8.32756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10597e+02   -2.24465e+02   -4.09955e+01    5.89070e-06


DD  step 41584999  vol min/aver 0.729  load imb.: force  3.1%  pme mesh/force 0.557
           Step           Time
       41585000    83170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32336e+04    1.23339e+05    8.19464e+04    7.32048e+03   -2.27806e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58786e+04    7.35038e+05    1.13543e+06   -7.81094e+04   -9.42638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28073e+04   -7.31227e+06    1.50382e+06   -5.80845e+06    8.32926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10139e+02   -2.24163e+02   -1.19376e+01    5.96780e-06


DD  step 41589999  vol min/aver 0.733  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       41590000    83180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38647e+04    1.22806e+05    8.19948e+04    7.22996e+03   -2.32275e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56886e+04    7.34377e+05    1.13397e+06   -7.82175e+04   -9.43455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28132e+04   -7.32325e+06    1.50700e+06   -5.81625e+06    8.33098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10795e+02   -2.24784e+02   -2.91146e+01    5.87476e-06


DD  step 41594999  vol min/aver 0.737  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       41595000    83190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27277e+04    1.22989e+05    8.21332e+04    7.09817e+03   -2.31044e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55019e+04    7.35325e+05    1.13700e+06   -7.82421e+04   -9.43446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28913e+04   -7.32015e+06    1.50239e+06   -5.81776e+06    8.33265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09845e+02   -2.24925e+02    3.83431e+01    5.90868e-06


DD  step 41599999  vol min/aver 0.726  load imb.: force  3.3%  pme mesh/force 0.598
           Step           Time
       41600000    83200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36499e+04    1.23596e+05    8.19137e+04    7.44416e+03   -2.30519e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54519e+04    7.34527e+05    1.13630e+06   -7.82422e+04   -9.43323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26721e+04   -7.31897e+06    1.49730e+06   -5.82167e+06    8.33449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08794e+02   -2.24925e+02    5.84102e+00    5.88187e-06


DD  step 41604999  vol min/aver 0.731  load imb.: force  3.5%  pme mesh/force 0.571
           Step           Time
       41605000    83210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39146e+04    1.23043e+05    8.20485e+04    7.43033e+03   -2.30092e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57041e+04    7.33742e+05    1.13430e+06   -7.80999e+04   -9.42388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33210e+04   -7.31148e+06    1.49984e+06   -5.81165e+06    8.33618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09318e+02   -2.24109e+02   -4.73826e+01    5.85816e-06


DD  step 41609999  vol min/aver 0.730  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       41610000    83220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36718e+04    1.23197e+05    8.24855e+04    7.32923e+03   -2.33510e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58611e+04    7.34298e+05    1.13548e+06   -7.82522e+04   -9.42684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.36898e+04   -7.31243e+06    1.50310e+06   -5.80934e+06    8.33776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09990e+02   -2.24983e+02    2.95899e+01    5.83919e-06


DD  step 41614999  vol min/aver 0.730  load imb.: force  3.2%  pme mesh/force 0.556
           Step           Time
       41615000    83230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31449e+04    1.22568e+05    8.22483e+04    7.29629e+03   -2.33170e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55299e+04    7.34890e+05    1.13752e+06   -7.81931e+04   -9.43358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31599e+04   -7.31873e+06    1.50613e+06   -5.81261e+06    8.33938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10615e+02   -2.24644e+02    1.47084e+01    5.95081e-06


DD  step 41619999  vol min/aver 0.729  load imb.: force  3.4%  pme mesh/force 0.571
           Step           Time
       41620000    83240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34198e+04    1.22916e+05    8.22473e+04    7.39854e+03   -2.30160e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59275e+04    7.33435e+05    1.13160e+06   -7.82477e+04   -9.42693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25661e+04   -7.31869e+06    1.50018e+06   -5.81850e+06    8.34121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09389e+02   -2.24957e+02   -2.99327e+01    5.89118e-06


DD  step 41624999  vol min/aver 0.736  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       41625000    83250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38725e+04    1.23170e+05    8.20267e+04    7.30584e+03   -2.30740e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55272e+04    7.35051e+05    1.13127e+06   -7.81494e+04   -9.42163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30318e+04   -7.31160e+06    1.50172e+06   -5.80988e+06    8.34284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09705e+02   -2.24393e+02   -4.71522e+01    5.90594e-06


DD  step 41629999  vol min/aver 0.735  load imb.: force  3.7%  pme mesh/force 0.572
           Step           Time
       41630000    83260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33935e+04    1.23252e+05    8.19669e+04    7.36993e+03   -2.31398e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57667e+04    7.33554e+05    1.13595e+06   -7.81777e+04   -9.43250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29120e+04   -7.31965e+06    1.50820e+06   -5.81146e+06    8.34448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11042e+02   -2.24555e+02    6.33383e+00    5.91503e-06


DD  step 41634999  vol min/aver 0.726  load imb.: force  2.2%  pme mesh/force 0.549
           Step           Time
       41635000    83270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35107e+04    1.23169e+05    8.21619e+04    7.49703e+03   -2.29325e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59537e+04    7.33686e+05    1.13457e+06   -7.81366e+04   -9.42988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29399e+04   -7.31746e+06    1.50251e+06   -5.81495e+06    8.34621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09868e+02   -2.24319e+02   -1.85483e+01    5.87163e-06


DD  step 41639999  vol min/aver 0.730  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       41640000    83280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33190e+04    1.23720e+05    8.17481e+04    7.23465e+03   -2.30944e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54010e+04    7.34403e+05    1.13571e+06   -7.82361e+04   -9.43087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32481e+04   -7.31741e+06    1.49984e+06   -5.81757e+06    8.34796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09318e+02   -2.24891e+02    2.86937e+00    5.90616e-06


DD  step 41644999  vol min/aver 0.721  load imb.: force  2.6%  pme mesh/force 0.546
           Step           Time
       41645000    83290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30870e+04    1.23105e+05    8.21821e+04    7.46321e+03   -2.29152e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55217e+04    7.33659e+05    1.13861e+06   -7.82064e+04   -9.43526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29310e+04   -7.31983e+06    1.50056e+06   -5.81927e+06    8.34961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09467e+02   -2.24720e+02    4.48529e+01    5.84976e-06


DD  step 41649999  vol min/aver 0.736  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       41650000    83300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33565e+04    1.22035e+05    8.24743e+04    7.43003e+03   -2.31118e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58327e+04    7.34643e+05    1.13750e+06   -7.81705e+04   -9.43509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26208e+04   -7.32048e+06    1.50094e+06   -5.81954e+06    8.35126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09544e+02   -2.24514e+02   -2.35004e+01    5.87471e-06


DD  step 41654999  vol min/aver 0.729  load imb.: force  3.7%  pme mesh/force 0.554
           Step           Time
       41655000    83310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31803e+04    1.22961e+05    8.23422e+04    7.50020e+03   -2.27574e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56645e+04    7.33703e+05    1.13198e+06   -7.81387e+04   -9.42860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29880e+04   -7.31917e+06    1.50354e+06   -5.81563e+06    8.35292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10082e+02   -2.24332e+02   -4.37281e+01    5.91457e-06


DD  step 41659999  vol min/aver 0.703  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       41660000    83320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31162e+04    1.23598e+05    8.24321e+04    7.24075e+03   -2.28475e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55795e+04    7.33898e+05    1.13891e+06   -7.81569e+04   -9.43256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30169e+04   -7.31578e+06    1.50160e+06   -5.81418e+06    8.35473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09681e+02   -2.24436e+02    4.05690e+01    5.91048e-06


DD  step 41664999  vol min/aver 0.729  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       41665000    83330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34671e+04    1.23406e+05    8.24233e+04    7.34541e+03   -2.31324e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58484e+04    7.34080e+05    1.13704e+06   -7.81156e+04   -9.43205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30445e+04   -7.31664e+06    1.50207e+06   -5.81457e+06    8.35644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09779e+02   -2.24199e+02    7.03807e+00    5.98534e-06


DD  step 41669999  vol min/aver 0.726  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       41670000    83340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35467e+04    1.24117e+05    8.24237e+04    7.73351e+03   -2.30135e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54399e+04    7.33166e+05    1.13417e+06   -7.81401e+04   -9.42762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30864e+04   -7.31509e+06    1.50710e+06   -5.80798e+06    8.35814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10816e+02   -2.24339e+02   -4.43178e+00    5.93634e-06


DD  step 41674999  vol min/aver 0.722  load imb.: force  2.4%  pme mesh/force 0.549
           Step           Time
       41675000    83350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26392e+04    1.22908e+05    8.25352e+04    7.51610e+03   -2.30641e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56406e+04    7.35113e+05    1.13660e+06   -7.81898e+04   -9.43140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27838e+04   -7.31692e+06    1.50137e+06   -5.81555e+06    8.35981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09633e+02   -2.24625e+02    5.66988e+01    5.95675e-06


DD  step 41679999  vol min/aver 0.732  load imb.: force  3.5%  pme mesh/force 0.566
           Step           Time
       41680000    83360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34567e+04    1.23218e+05    8.27336e+04    7.54278e+03   -2.33798e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58588e+04    7.32530e+05    1.13209e+06   -7.82591e+04   -9.42962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28686e+04   -7.32096e+06    1.50243e+06   -5.81854e+06    8.36146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09852e+02   -2.25022e+02   -7.28445e+00    5.96998e-06


DD  step 41684999  vol min/aver 0.733  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       41685000    83370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36258e+04    1.23117e+05    8.22770e+04    7.54832e+03   -2.30009e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53797e+04    7.34812e+05    1.13847e+06   -7.82781e+04   -9.43457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30987e+04   -7.31752e+06    1.50337e+06   -5.81415e+06    8.36320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10047e+02   -2.25132e+02    1.88053e+01    5.86678e-06


DD  step 41689999  vol min/aver 0.735  load imb.: force  2.1%  pme mesh/force 0.551
           Step           Time
       41690000    83380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33668e+04    1.22785e+05    8.20680e+04    7.22977e+03   -2.30884e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57776e+04    7.34101e+05    1.13967e+06   -7.82392e+04   -9.43654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31036e+04   -7.31976e+06    1.50439e+06   -5.81537e+06    8.36490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10256e+02   -2.24908e+02    7.21151e+01    5.84722e-06

Writing checkpoint, step 41693850 at Tue Jan 17 01:17:32 2023



DD  step 41694999  vol min/aver 0.732  load imb.: force  5.2%  pme mesh/force 0.601
           Step           Time
       41695000    83390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35409e+04    1.22558e+05    8.22852e+04    7.51556e+03   -2.28853e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57620e+04    7.33809e+05    1.13976e+06   -7.83166e+04   -9.43654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33039e+04   -7.31921e+06    1.50211e+06   -5.81709e+06    8.36665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09787e+02   -2.25353e+02    5.50293e+01    5.90646e-06


DD  step 41699999  vol min/aver 0.734  load imb.: force  4.8%  pme mesh/force 0.578
           Step           Time
       41700000    83400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40045e+04    1.22758e+05    8.24922e+04    7.25840e+03   -2.30211e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58230e+04    7.34378e+05    1.13002e+06   -7.82306e+04   -9.42468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24921e+04   -7.31670e+06    1.50211e+06   -5.81458e+06    8.36832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09787e+02   -2.24859e+02   -7.13704e+01    5.95445e-06


DD  step 41704999  vol min/aver 0.727  load imb.: force  3.0%  pme mesh/force 0.540
           Step           Time
       41705000    83410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31208e+04    1.22543e+05    8.25911e+04    7.31705e+03   -2.33017e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57508e+04    7.33962e+05    1.13936e+06   -7.81998e+04   -9.43584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31305e+04   -7.31956e+06    1.49978e+06   -5.81978e+06    8.36996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09306e+02   -2.24682e+02    5.77796e+01    5.94871e-06


DD  step 41709999  vol min/aver 0.725  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       41710000    83420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34838e+04    1.22724e+05    8.21939e+04    7.52483e+03   -2.30420e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55495e+04    7.34573e+05    1.13492e+06   -7.81754e+04   -9.43077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34333e+04   -7.31759e+06    1.49637e+06   -5.82121e+06    8.37167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08603e+02   -2.24542e+02   -4.30714e+00    5.92571e-06


DD  step 41714999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       41715000    83430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39947e+04    1.23298e+05    8.25689e+04    7.62640e+03   -2.33413e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54994e+04    7.33364e+05    1.13914e+06   -7.81720e+04   -9.43280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28647e+04   -7.31595e+06    1.50597e+06   -5.80998e+06    8.37324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10583e+02   -2.24523e+02   -2.25980e+00    5.91767e-06


DD  step 41719999  vol min/aver 0.716  load imb.: force  3.0%  pme mesh/force 0.572
           Step           Time
       41720000    83440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34964e+04    1.23545e+05    8.22615e+04    7.45468e+03   -2.31814e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55647e+04    7.33836e+05    1.13627e+06   -7.81736e+04   -9.42972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30221e+04   -7.31563e+06    1.50360e+06   -5.81203e+06    8.37500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10093e+02   -2.24532e+02   -5.12791e+00    5.91828e-06


DD  step 41724999  vol min/aver 0.735  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       41725000    83450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36977e+04    1.23469e+05    8.23564e+04    7.55928e+03   -2.32903e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58275e+04    7.34372e+05    1.13614e+06   -7.81902e+04   -9.43003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28835e+04   -7.31521e+06    1.50007e+06   -5.81514e+06    8.37681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09366e+02   -2.24627e+02    4.81096e+01    5.89601e-06


DD  step 41729999  vol min/aver 0.729  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       41730000    83460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30826e+04    1.23006e+05    8.21656e+04    7.24085e+03   -2.34393e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54412e+04    7.33066e+05    1.13264e+06   -7.81746e+04   -9.42529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31614e+04   -7.31709e+06    1.50090e+06   -5.81620e+06    8.37824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09537e+02   -2.24538e+02   -3.12277e+01    5.89036e-06


DD  step 41734999  vol min/aver 0.740  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       41735000    83470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34325e+04    1.22730e+05    8.23508e+04    7.55401e+03   -2.32044e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59107e+04    7.33896e+05    1.13483e+06   -7.81750e+04   -9.42383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29986e+04   -7.31150e+06    1.50021e+06   -5.81129e+06    8.38003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09395e+02   -2.24540e+02    9.67465e+00    5.91504e-06


DD  step 41739999  vol min/aver 0.725  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       41740000    83480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28355e+04    1.23466e+05    8.19594e+04    7.30502e+03   -2.32646e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57236e+04    7.33451e+05    1.13128e+06   -7.81913e+04   -9.42584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29525e+04   -7.31833e+06    1.50172e+06   -5.81661e+06    8.38169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09705e+02   -2.24633e+02   -7.52718e+00    5.89211e-06


DD  step 41744999  vol min/aver 0.706  load imb.: force  2.3%  pme mesh/force 0.548
           Step           Time
       41745000    83490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40065e+04    1.24324e+05    8.19238e+04    7.26937e+03   -2.32020e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56212e+04    7.32876e+05    1.13359e+06   -7.81156e+04   -9.42450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30739e+04   -7.31313e+06    1.50498e+06   -5.80816e+06    8.38352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10377e+02   -2.24199e+02   -4.06025e+01    5.88209e-06


DD  step 41749999  vol min/aver 0.712  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       41750000    83500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35677e+04    1.24318e+05    8.22691e+04    7.34895e+03   -2.32066e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53932e+04    7.32696e+05    1.13547e+06   -7.81884e+04   -9.42532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28368e+04   -7.31282e+06    1.50082e+06   -5.81200e+06    8.38511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09521e+02   -2.24617e+02    8.31459e+00    5.86343e-06


DD  step 41754999  vol min/aver 0.741  load imb.: force  3.0%  pme mesh/force 0.550
           Step           Time
       41755000    83510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33023e+04    1.22938e+05    8.24511e+04    7.39743e+03   -2.33226e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57929e+04    7.32595e+05    1.13492e+06   -7.82031e+04   -9.43122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29222e+04   -7.32043e+06    1.50504e+06   -5.81539e+06    8.38669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10391e+02   -2.24701e+02    2.15595e+01    5.96998e-06


DD  step 41759999  vol min/aver 0.731  load imb.: force  2.6%  pme mesh/force 0.549
           Step           Time
       41760000    83520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39102e+04    1.23517e+05    8.22883e+04    7.46483e+03   -2.32964e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52270e+04    7.32490e+05    1.13400e+06   -7.83022e+04   -9.42812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30993e+04   -7.31771e+06    1.50250e+06   -5.81521e+06    8.38848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09868e+02   -2.25270e+02   -1.88786e+01    5.88344e-06


DD  step 41764999  vol min/aver 0.734  load imb.: force  3.6%  pme mesh/force 0.576
           Step           Time
       41765000    83530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31227e+04    1.22288e+05    8.25101e+04    7.33260e+03   -2.34897e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56540e+04    7.34180e+05    1.13395e+06   -7.82447e+04   -9.42710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34541e+04   -7.31634e+06    1.49963e+06   -5.81671e+06    8.39019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09276e+02   -2.24940e+02    1.92186e+01    5.93804e-06


DD  step 41769999  vol min/aver 0.732  load imb.: force  3.5%  pme mesh/force 0.564
           Step           Time
       41770000    83540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36201e+04    1.23653e+05    8.20983e+04    7.11618e+03   -2.31428e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53933e+04    7.33203e+05    1.12849e+06   -7.81197e+04   -9.42074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28469e+04   -7.31559e+06    1.50516e+06   -5.81043e+06    8.39181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10416e+02   -2.24222e+02   -8.66379e+01    5.88812e-06


DD  step 41774999  vol min/aver 0.728  load imb.: force  3.6%  pme mesh/force 0.577
           Step           Time
       41775000    83550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.44414e+04    1.23535e+05    8.22782e+04    7.37147e+03   -2.29933e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.50328e+04    7.33155e+05    1.13322e+06   -7.80827e+04   -9.42523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32122e+04   -7.31407e+06    1.50564e+06   -5.80843e+06    8.39353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10514e+02   -2.24011e+02   -9.46456e+01    5.85752e-06


DD  step 41779999  vol min/aver 0.740  load imb.: force  3.2%  pme mesh/force 0.558
           Step           Time
       41780000    83560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37400e+04    1.22806e+05    8.22558e+04    7.32408e+03   -2.30883e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57213e+04    7.33263e+05    1.13519e+06   -7.80476e+04   -9.42325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33570e+04   -7.31073e+06    1.50560e+06   -5.80513e+06    8.39515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10506e+02   -2.23809e+02   -2.51906e+01    5.93678e-06


DD  step 41784999  vol min/aver 0.731  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       41785000    83570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35030e+04    1.23300e+05    8.27077e+04    7.44884e+03   -2.31533e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54007e+04    7.32804e+05    1.13875e+06   -7.82166e+04   -9.43232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27152e+04   -7.31706e+06    1.50721e+06   -5.80986e+06    8.39688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10837e+02   -2.24779e+02    3.35142e+01    5.89666e-06


DD  step 41789999  vol min/aver 0.736  load imb.: force  3.1%  pme mesh/force 0.554
           Step           Time
       41790000    83580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41154e+04    1.23514e+05    8.22503e+04    7.38075e+03   -2.31028e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57810e+04    7.32017e+05    1.14218e+06   -7.81555e+04   -9.43766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26032e+04   -7.31908e+06    1.50252e+06   -5.81656e+06    8.39873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09871e+02   -2.24428e+02    5.49924e+01    5.89996e-06


DD  step 41794999  vol min/aver 0.702  load imb.: force  4.1%  pme mesh/force 0.571
           Step           Time
       41795000    83590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34791e+04    1.23066e+05    8.19210e+04    7.36026e+03   -2.32132e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58142e+04    7.32301e+05    1.13797e+06   -7.81146e+04   -9.42849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26919e+04   -7.31522e+06    1.50300e+06   -5.81222e+06    8.40027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09970e+02   -2.24193e+02    3.99985e+00    5.97574e-06


DD  step 41799999  vol min/aver 0.718  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
       41800000    83600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31938e+04    1.23446e+05    8.21400e+04    7.47310e+03   -2.31056e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56774e+04    7.33365e+05    1.13528e+06   -7.81823e+04   -9.42591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32554e+04   -7.31336e+06    1.50462e+06   -5.80875e+06    8.40186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10303e+02   -2.24582e+02    2.21371e+01    5.96481e-06


DD  step 41804999  vol min/aver 0.740  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       41805000    83610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37574e+04    1.23537e+05    8.20728e+04    7.28749e+03   -2.30591e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55250e+04    7.32968e+05    1.13730e+06   -7.82294e+04   -9.42609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28147e+04   -7.31212e+06    1.50555e+06   -5.80657e+06    8.40368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10495e+02   -2.24852e+02    2.34201e+01    5.87862e-06


DD  step 41809999  vol min/aver 0.736  load imb.: force  3.0%  pme mesh/force 0.549
           Step           Time
       41810000    83620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32923e+04    1.22306e+05    8.22174e+04    7.49825e+03   -2.32408e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58466e+04    7.32664e+05    1.13345e+06   -7.83165e+04   -9.42782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28389e+04   -7.31926e+06    1.50318e+06   -5.81608e+06    8.40531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10007e+02   -2.25352e+02    9.67558e+00    5.92840e-06


DD  step 41814999  vol min/aver 0.720  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       41815000    83630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33103e+04    1.22854e+05    8.20406e+04    7.35795e+03   -2.30870e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56399e+04    7.34461e+05    1.13746e+06   -7.82087e+04   -9.43007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29644e+04   -7.31528e+06    1.50417e+06   -5.81111e+06    8.40707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10211e+02   -2.24733e+02    2.12155e+01    5.89920e-06


DD  step 41819999  vol min/aver 0.718  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       41820000    83640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37696e+04    1.24082e+05    8.23248e+04    7.54810e+03   -2.30505e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54230e+04    7.32766e+05    1.13788e+06   -7.82065e+04   -9.43062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29484e+04   -7.31513e+06    1.50060e+06   -5.81452e+06    8.40879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09476e+02   -2.24721e+02    1.15806e+01    5.83496e-06


DD  step 41824999  vol min/aver 0.726  load imb.: force  3.6%  pme mesh/force 0.597
           Step           Time
       41825000    83650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34553e+04    1.23539e+05    8.23335e+04    7.53564e+03   -2.31939e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55025e+04    7.32875e+05    1.13796e+06   -7.81950e+04   -9.42556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35879e+04   -7.31015e+06    1.50575e+06   -5.80440e+06    8.41048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10538e+02   -2.24654e+02    6.47908e+00    5.95754e-06

Writing checkpoint, step 41829800 at Tue Jan 17 01:32:32 2023



DD  step 41829999  vol min/aver 0.737  load imb.: force  3.5%  pme mesh/force 0.570
           Step           Time
       41830000    83660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38912e+04    1.23630e+05    8.29582e+04    7.37024e+03   -2.30425e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57951e+04    7.33981e+05    1.13717e+06   -7.83153e+04   -9.42916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30086e+04   -7.31271e+06    1.50942e+06   -5.80329e+06    8.41223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11294e+02   -2.25346e+02    5.39334e+01    5.86373e-06


DD  step 41834999  vol min/aver 0.722  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       41835000    83670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37678e+04    1.23600e+05    8.17529e+04    7.28897e+03   -2.31681e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56516e+04    7.32881e+05    1.13166e+06   -7.81291e+04   -9.42146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32251e+04   -7.31293e+06    1.50416e+06   -5.80877e+06    8.41392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10209e+02   -2.24277e+02   -5.38324e+01    5.90447e-06


DD  step 41839999  vol min/aver 0.716  load imb.: force  4.4%  pme mesh/force 0.572
           Step           Time
       41840000    83680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37002e+04    1.23906e+05    8.20542e+04    7.41561e+03   -2.28739e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53511e+04    7.32453e+05    1.13803e+06   -7.81627e+04   -9.43405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31876e+04   -7.31899e+06    1.50545e+06   -5.81354e+06    8.41568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10475e+02   -2.24469e+02   -2.53084e+01    5.91319e-06


DD  step 41844999  vol min/aver 0.729  load imb.: force  3.1%  pme mesh/force 0.554
           Step           Time
       41845000    83690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32311e+04    1.23166e+05    8.21330e+04    7.21247e+03   -2.30925e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56392e+04    7.32724e+05    1.13675e+06   -7.81639e+04   -9.42715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26780e+04   -7.31487e+06    1.49812e+06   -5.81675e+06    8.41729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08964e+02   -2.24476e+02    1.92493e+01    5.94591e-06


DD  step 41849999  vol min/aver 0.714  load imb.: force  3.8%  pme mesh/force 0.573
           Step           Time
       41850000    83700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32417e+04    1.22353e+05    8.25068e+04    7.48502e+03   -2.34100e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57211e+04    7.33641e+05    1.13183e+06   -7.81855e+04   -9.42452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29568e+04   -7.31638e+06    1.50169e+06   -5.81469e+06    8.41898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09700e+02   -2.24600e+02   -3.43970e+01    6.00113e-06


DD  step 41854999  vol min/aver 0.715  load imb.: force  3.0%  pme mesh/force 0.550
           Step           Time
       41855000    83710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30427e+04    1.23913e+05    8.26370e+04    7.47645e+03   -2.31936e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56154e+04    7.32029e+05    1.13826e+06   -7.81158e+04   -9.42416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29054e+04   -7.30959e+06    1.50372e+06   -5.80588e+06    8.42073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10118e+02   -2.24200e+02    4.21003e+01    5.87064e-06


DD  step 41859999  vol min/aver 0.719  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       41860000    83720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29116e+04    1.22809e+05    8.26356e+04    7.48213e+03   -2.31026e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56084e+04    7.34888e+05    1.13481e+06   -7.82693e+04   -9.42680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31834e+04   -7.31385e+06    1.50231e+06   -5.81154e+06    8.42237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09827e+02   -2.25081e+02    1.56708e+01    5.94657e-06


DD  step 41864999  vol min/aver 0.697  load imb.: force  2.0%  pme mesh/force 0.551
           Step           Time
       41865000    83730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29189e+04    1.22546e+05    8.26935e+04    7.42879e+03   -2.33305e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57806e+04    7.33684e+05    1.14250e+06   -7.83016e+04   -9.44403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26867e+04   -7.32542e+06    1.50267e+06   -5.82275e+06    8.42399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09901e+02   -2.25267e+02    7.25683e+01    5.90322e-06


DD  step 41869999  vol min/aver 0.721  load imb.: force  2.7%  pme mesh/force 0.543
           Step           Time
       41870000    83740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42603e+04    1.23409e+05    8.20690e+04    7.27230e+03   -2.33204e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56125e+04    7.33198e+05    1.13996e+06   -7.83281e+04   -9.43595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27414e+04   -7.31908e+06    1.50447e+06   -5.81462e+06    8.42579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10272e+02   -2.25419e+02    5.24697e+01    5.90905e-06


DD  step 41874999  vol min/aver 0.724  load imb.: force  3.5%  pme mesh/force 0.554
           Step           Time
       41875000    83750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34586e+04    1.23430e+05    8.25042e+04    7.41230e+03   -2.29556e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54935e+04    7.33422e+05    1.13138e+06   -7.81732e+04   -9.42598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29272e+04   -7.31707e+06    1.50518e+06   -5.81189e+06    8.42737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10420e+02   -2.24529e+02   -2.85900e+01    5.84166e-06


DD  step 41879999  vol min/aver 0.735  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       41880000    83760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34261e+04    1.23331e+05    8.25190e+04    7.46474e+03   -2.34727e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56897e+04    7.34551e+05    1.13776e+06   -7.81179e+04   -9.43299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32140e+04   -7.31662e+06    1.50374e+06   -5.81288e+06    8.42909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10123e+02   -2.24212e+02    2.35260e+01    5.88186e-06


DD  step 41884999  vol min/aver 0.726  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       41885000    83770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34347e+04    1.23087e+05    8.25955e+04    7.43394e+03   -2.30230e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56827e+04    7.34779e+05    1.14135e+06   -7.81838e+04   -9.43472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28946e+04   -7.31468e+06    1.50415e+06   -5.81052e+06    8.43076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10208e+02   -2.24590e+02    4.15384e+01    5.94186e-06


DD  step 41889999  vol min/aver 0.735  load imb.: force  4.2%  pme mesh/force 0.622
           Step           Time
       41890000    83780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35033e+04    1.23816e+05    8.26337e+04    7.44878e+03   -2.32324e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57471e+04    7.32959e+05    1.14177e+06   -7.82095e+04   -9.44273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27133e+04   -7.32358e+06    1.50670e+06   -5.81688e+06    8.43244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10733e+02   -2.24738e+02    4.76123e+00    5.83347e-06


DD  step 41894999  vol min/aver 0.723  load imb.: force  3.0%  pme mesh/force 0.555
           Step           Time
       41895000    83790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32818e+04    1.22701e+05    8.26015e+04    7.18767e+03   -2.31621e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56791e+04    7.34145e+05    1.13718e+06   -7.82431e+04   -9.43582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30408e+04   -7.32141e+06    1.50761e+06   -5.81380e+06    8.43409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10920e+02   -2.24931e+02    2.57952e+01    5.90615e-06


DD  step 41899999  vol min/aver 0.727  load imb.: force  3.3%  pme mesh/force 0.578
           Step           Time
       41900000    83800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41201e+04    1.23754e+05    8.24304e+04    7.32797e+03   -2.33837e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56007e+04    7.33364e+05    1.13550e+06   -7.82199e+04   -9.43001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29949e+04   -7.31652e+06    1.50569e+06   -5.81084e+06    8.43589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10525e+02   -2.24797e+02   -1.12181e+01    5.89973e-06


DD  step 41904999  vol min/aver 0.726  load imb.: force  4.4%  pme mesh/force 0.577
           Step           Time
       41905000    83810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33260e+04    1.23701e+05    8.25775e+04    7.31636e+03   -2.32579e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58141e+04    7.33390e+05    1.13724e+06   -7.82698e+04   -9.42935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27921e+04   -7.31472e+06    1.50724e+06   -5.80748e+06    8.43758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10845e+02   -2.25084e+02    4.27417e+01    5.88530e-06


DD  step 41909999  vol min/aver 0.720  load imb.: force  3.1%  pme mesh/force 0.554
           Step           Time
       41910000    83820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40761e+04    1.24058e+05    8.27094e+04    7.53485e+03   -2.35152e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55164e+04    7.33434e+05    1.13862e+06   -7.81986e+04   -9.43090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30775e+04   -7.31358e+06    1.50499e+06   -5.80859e+06    8.43931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10381e+02   -2.24675e+02   -6.52866e+00    5.95089e-06


DD  step 41914999  vol min/aver 0.727  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       41915000    83830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27565e+04    1.24032e+05    8.31052e+04    7.50379e+03   -2.32561e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58833e+04    7.31688e+05    1.13786e+06   -7.82371e+04   -9.43067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31737e+04   -7.31616e+06    1.50534e+06   -5.81082e+06    8.44091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10453e+02   -2.24896e+02    5.83541e+01    5.93293e-06


DD  step 41919999  vol min/aver 0.720  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       41920000    83840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29692e+04    1.22738e+05    8.24985e+04    7.43554e+03   -2.31294e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57746e+04    7.33720e+05    1.13631e+06   -7.82439e+04   -9.42994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27651e+04   -7.31710e+06    1.50035e+06   -5.81676e+06    8.44255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09423e+02   -2.24935e+02    2.59152e+01    5.93295e-06


DD  step 41924999  vol min/aver 0.735  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       41925000    83850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33811e+04    1.22817e+05    8.25444e+04    7.47919e+03   -2.34439e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58218e+04    7.33766e+05    1.14142e+06   -7.82494e+04   -9.43629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25977e+04   -7.31816e+06    1.50153e+06   -5.81662e+06    8.44439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09667e+02   -2.24967e+02    5.56883e+01    5.90401e-06


DD  step 41929999  vol min/aver 0.726  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       41930000    83860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36478e+04    1.23994e+05    8.28016e+04    7.44633e+03   -2.34545e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55570e+04    7.32783e+05    1.13466e+06   -7.82487e+04   -9.42798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31771e+04   -7.31562e+06    1.50405e+06   -5.81157e+06    8.44600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10187e+02   -2.24963e+02   -8.89981e+00    5.87874e-06


DD  step 41934999  vol min/aver 0.728  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       41935000    83870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34600e+04    1.23548e+05    8.18101e+04    7.42681e+03   -2.31948e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58255e+04    7.33628e+05    1.13863e+06   -7.82108e+04   -9.43701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30703e+04   -7.32102e+06    1.50447e+06   -5.81655e+06    8.44773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10273e+02   -2.24745e+02    3.67715e+01    5.92197e-06


DD  step 41939999  vol min/aver 0.730  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       41940000    83880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35288e+04    1.23108e+05    8.26810e+04    7.39468e+03   -2.34552e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56805e+04    7.34597e+05    1.13519e+06   -7.82206e+04   -9.43276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31729e+04   -7.31908e+06    1.50666e+06   -5.81242e+06    8.44932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10725e+02   -2.24802e+02   -1.72082e+01    5.92715e-06


DD  step 41944999  vol min/aver 0.731  load imb.: force  2.2%  pme mesh/force 0.566
           Step           Time
       41945000    83890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27838e+04    1.23027e+05    8.26959e+04    7.50291e+03   -2.32041e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58828e+04    7.33858e+05    1.13377e+06   -7.81715e+04   -9.42602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28793e+04   -7.31500e+06    1.50265e+06   -5.81235e+06    8.45107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09898e+02   -2.24520e+02    7.51341e+00    5.90863e-06


DD  step 41949999  vol min/aver 0.709  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       41950000    83900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33633e+04    1.22606e+05    8.23830e+04    7.60905e+03   -2.32801e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57477e+04    7.34299e+05    1.13379e+06   -7.81161e+04   -9.43145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31335e+04   -7.31991e+06    1.50400e+06   -5.81592e+06    8.45273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10175e+02   -2.24202e+02   -3.81636e+01    5.97591e-06


DD  step 41954999  vol min/aver 0.738  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       41955000    83910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34773e+04    1.22832e+05    8.21660e+04    7.27902e+03   -2.32075e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58514e+04    7.33333e+05    1.13181e+06   -7.82037e+04   -9.42337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27649e+04   -7.31526e+06    1.49972e+06   -5.81555e+06    8.45453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09293e+02   -2.24705e+02   -1.62884e+01    5.90965e-06


DD  step 41959999  vol min/aver 0.744  load imb.: force  3.7%  pme mesh/force 0.581
           Step           Time
       41960000    83920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31270e+04    1.23133e+05    8.24743e+04    7.49002e+03   -2.32275e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59883e+04    7.35354e+05    1.13748e+06   -7.81630e+04   -9.43332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27377e+04   -7.31693e+06    1.49860e+06   -5.81834e+06    8.45633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09062e+02   -2.24471e+02    1.50720e+01    5.96488e-06


DD  step 41964999  vol min/aver 0.721  load imb.: force  2.4%  pme mesh/force 0.551
           Step           Time
       41965000    83930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39385e+04    1.23698e+05    8.31708e+04    7.52872e+03   -2.36666e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59965e+04    7.34641e+05    1.13715e+06   -7.82891e+04   -9.43220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27659e+04   -7.31527e+06    1.50280e+06   -5.81246e+06    8.45806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09930e+02   -2.25195e+02    4.05048e+01    5.89769e-06

Writing checkpoint, step 41965800 at Tue Jan 17 01:47:32 2023



DD  step 41969999  vol min/aver 0.720  load imb.: force  3.1%  pme mesh/force 0.547
           Step           Time
       41970000    83940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29915e+04    1.22908e+05    8.23168e+04    7.35757e+03   -2.35787e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55438e+04    7.33474e+05    1.13656e+06   -7.81699e+04   -9.43352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27719e+04   -7.32134e+06    1.50035e+06   -5.82099e+06    8.45953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09424e+02   -2.24511e+02   -1.90202e+01    5.91227e-06


DD  step 41974999  vol min/aver 0.706  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       41975000    83950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35276e+04    1.22050e+05    8.24461e+04    7.41952e+03   -2.33987e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55284e+04    7.34858e+05    1.14046e+06   -7.82280e+04   -9.43838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26841e+04   -7.32104e+06    1.50484e+06   -5.81619e+06    8.46124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10350e+02   -2.24844e+02    4.19414e+01    5.94638e-06


DD  step 41979999  vol min/aver 0.690  load imb.: force 22.4%  pme mesh/force 0.749
           Step           Time
       41980000    83960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40325e+04    1.22813e+05    8.29321e+04    7.40145e+03   -2.36002e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58623e+04    7.34540e+05    1.13536e+06   -7.81380e+04   -9.43008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28675e+04   -7.31601e+06    1.50516e+06   -5.81085e+06    8.46299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10415e+02   -2.24327e+02    2.35995e+01    5.96763e-06


DD  step 41984999  vol min/aver 0.721  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       41985000    83970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32259e+04    1.22980e+05    8.24035e+04    7.32265e+03   -2.34616e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58968e+04    7.34007e+05    1.13620e+06   -7.82381e+04   -9.43263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30724e+04   -7.31922e+06    1.50471e+06   -5.81451e+06    8.46463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10323e+02   -2.24902e+02    3.94882e+01    5.94957e-06


DD  step 41989999  vol min/aver 0.715  load imb.: force  2.2%  pme mesh/force 0.551
           Step           Time
       41990000    83980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31568e+04    1.22721e+05    8.22904e+04    7.44078e+03   -2.37636e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57333e+04    7.32988e+05    1.14122e+06   -7.82277e+04   -9.44064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27303e+04   -7.32435e+06    1.50081e+06   -5.82355e+06    8.46637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09517e+02   -2.24842e+02    2.33013e+01    5.88388e-06


DD  step 41994999  vol min/aver 0.723  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       41995000    83990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34753e+04    1.23633e+05    8.27090e+04    7.47552e+03   -2.35382e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58471e+04    7.33412e+05    1.14053e+06   -7.81206e+04   -9.43748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31712e+04   -7.31888e+06    1.50367e+06   -5.81522e+06    8.46812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10107e+02   -2.24228e+02    1.60800e+01    5.92558e-06


DD  step 41999999  vol min/aver 0.720  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       42000000    84000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34851e+04    1.23061e+05    8.23125e+04    7.46298e+03   -2.31853e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.61394e+04    7.32607e+05    1.13468e+06   -7.81470e+04   -9.42780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29757e+04   -7.31642e+06    1.50403e+06   -5.81239e+06    8.46970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10183e+02   -2.24379e+02    1.18748e+01    5.94757e-06


DD  step 42004999  vol min/aver 0.723  load imb.: force  2.3%  pme mesh/force 0.547
           Step           Time
       42005000    84010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32408e+04    1.24520e+05    8.25583e+04    7.32690e+03   -2.32125e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58583e+04    7.33297e+05    1.13872e+06   -7.80638e+04   -9.43282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31148e+04   -7.31547e+06    1.50441e+06   -5.81106e+06    8.47147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10260e+02   -2.23902e+02   -4.78970e+00    5.97282e-06


DD  step 42009999  vol min/aver 0.713  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       42010000    84020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36156e+04    1.23868e+05    8.25520e+04    7.41850e+03   -2.31722e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51647e+04    7.33385e+05    1.13220e+06   -7.81236e+04   -9.42400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31340e+04   -7.31395e+06    1.50280e+06   -5.81116e+06    8.47319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09928e+02   -2.24245e+02   -3.58024e+01    5.91551e-06


DD  step 42014999  vol min/aver 0.702  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       42015000    84030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36385e+04    1.23505e+05    8.26079e+04    7.45632e+03   -2.34769e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55812e+04    7.34521e+05    1.13455e+06   -7.81521e+04   -9.42516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31681e+04   -7.31175e+06    1.50363e+06   -5.80812e+06    8.47478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10101e+02   -2.24409e+02   -1.13223e+01    5.92783e-06


DD  step 42019999  vol min/aver 0.724  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       42020000    84040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35278e+04    1.22829e+05    8.24692e+04    7.22230e+03   -2.32782e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55578e+04    7.33988e+05    1.14097e+06   -7.82331e+04   -9.43849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29594e+04   -7.32048e+06    1.50266e+06   -5.81782e+06    8.47656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09900e+02   -2.24874e+02    4.00312e+01    5.94493e-06


DD  step 42024999  vol min/aver 0.716  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       42025000    84050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41314e+04    1.22762e+05    8.27679e+04    7.65897e+03   -2.36105e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56755e+04    7.34375e+05    1.13386e+06   -7.81852e+04   -9.42773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27911e+04   -7.31550e+06    1.50286e+06   -5.81264e+06    8.47835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09940e+02   -2.24598e+02   -3.28478e+01    5.90078e-06


DD  step 42029999  vol min/aver 0.713  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       42030000    84060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35527e+04    1.22845e+05    8.25766e+04    7.42573e+03   -2.35013e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55234e+04    7.34634e+05    1.13346e+06   -7.81981e+04   -9.42196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29794e+04   -7.31067e+06    1.50573e+06   -5.80494e+06    8.47994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10532e+02   -2.24672e+02    2.75991e+01    5.90500e-06


DD  step 42034999  vol min/aver 0.732  load imb.: force  4.6%  pme mesh/force 0.579
           Step           Time
       42035000    84070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37057e+04    1.23569e+05    8.27626e+04    7.35124e+03   -2.34927e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56521e+04    7.33114e+05    1.13816e+06   -7.81707e+04   -9.43235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30439e+04   -7.31665e+06    1.49995e+06   -5.81670e+06    8.48175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09341e+02   -2.24515e+02    2.92146e+01    5.91445e-06


DD  step 42039999  vol min/aver 0.711  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       42040000    84080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30933e+04    1.23393e+05    8.24028e+04    7.57182e+03   -2.33772e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56522e+04    7.34682e+05    1.13621e+06   -7.82345e+04   -9.43006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30523e+04   -7.31562e+06    1.50577e+06   -5.80985e+06    8.48342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10541e+02   -2.24881e+02    9.68488e+00    5.94475e-06


DD  step 42044999  vol min/aver 0.716  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       42045000    84090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35374e+04    1.23371e+05    8.29629e+04    7.55470e+03   -2.35421e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54937e+04    7.33695e+05    1.13730e+06   -7.81744e+04   -9.43142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26878e+04   -7.31654e+06    1.49997e+06   -5.81656e+06    8.48519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09346e+02   -2.24537e+02    3.23815e+01    5.96999e-06


DD  step 42049999  vol min/aver 0.706  load imb.: force  3.7%  pme mesh/force 0.571
           Step           Time
       42050000    84100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36015e+04    1.23201e+05    8.25222e+04    7.59880e+03   -2.33997e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54295e+04    7.33350e+05    1.13835e+06   -7.81779e+04   -9.43027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31973e+04   -7.31460e+06    1.50380e+06   -5.81080e+06    8.48680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10135e+02   -2.24556e+02    1.20959e+01    5.90791e-06


DD  step 42054999  vol min/aver 0.706  load imb.: force  3.1%  pme mesh/force 0.574
           Step           Time
       42055000    84110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31866e+04    1.22876e+05    8.24377e+04    7.45928e+03   -2.32746e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56210e+04    7.34395e+05    1.13607e+06   -7.81216e+04   -9.43375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33178e+04   -7.31978e+06    1.50331e+06   -5.81647e+06    8.48849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10035e+02   -2.24233e+02   -1.29007e+01    5.92408e-06


DD  step 42059999  vol min/aver 0.728  load imb.: force  2.7%  pme mesh/force 0.550
           Step           Time
       42060000    84120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36432e+04    1.23599e+05    8.25111e+04    7.41575e+03   -2.33749e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59402e+04    7.33162e+05    1.13882e+06   -7.81446e+04   -9.43175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30398e+04   -7.31513e+06    1.50457e+06   -5.81056e+06    8.49024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10294e+02   -2.24366e+02    6.45377e+01    6.00093e-06


DD  step 42064999  vol min/aver 0.717  load imb.: force  2.2%  pme mesh/force 0.550
           Step           Time
       42065000    84130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30178e+04    1.22762e+05    8.27064e+04    7.24911e+03   -2.34099e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60170e+04    7.35140e+05    1.13984e+06   -7.81755e+04   -9.43565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29549e+04   -7.31755e+06    1.50435e+06   -5.81320e+06    8.49189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10249e+02   -2.24543e+02    4.43352e+01    5.93001e-06


DD  step 42069999  vol min/aver 0.699  load imb.: force  2.3%  pme mesh/force 0.573
           Step           Time
       42070000    84140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37814e+04    1.23589e+05    8.24160e+04    7.32825e+03   -2.30958e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57287e+04    7.34594e+05    1.14062e+06   -7.81782e+04   -9.43076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28280e+04   -7.31115e+06    1.50340e+06   -5.80775e+06    8.49365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10052e+02   -2.24558e+02    6.18400e+01    5.92166e-06


DD  step 42074999  vol min/aver 0.708  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       42075000    84150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31622e+04    1.23052e+05    8.30614e+04    7.55531e+03   -2.32035e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59074e+04    7.33882e+05    1.13735e+06   -7.82112e+04   -9.43084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31339e+04   -7.31514e+06    1.50210e+06   -5.81304e+06    8.49535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09785e+02   -2.24747e+02    4.40356e+01    5.91706e-06


DD  step 42079999  vol min/aver 0.694  load imb.: force  2.8%  pme mesh/force 0.577
           Step           Time
       42080000    84160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36368e+04    1.24220e+05    8.27843e+04    7.42087e+03   -2.33264e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55167e+04    7.32217e+05    1.13573e+06   -7.80610e+04   -9.42564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29486e+04   -7.31256e+06    1.50346e+06   -5.80910e+06    8.49703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10064e+02   -2.23886e+02    9.08508e+00    5.92393e-06


DD  step 42084999  vol min/aver 0.684  load imb.: force  4.4%  pme mesh/force 0.583
           Step           Time
       42085000    84170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36800e+04    1.23756e+05    8.23330e+04    7.35090e+03   -2.31461e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53927e+04    7.33314e+05    1.13851e+06   -7.81697e+04   -9.42731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27140e+04   -7.31158e+06    1.50494e+06   -5.80664e+06    8.49873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10370e+02   -2.24509e+02    6.17072e+00    5.93467e-06


DD  step 42089999  vol min/aver 0.719  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       42090000    84180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33118e+04    1.23495e+05    8.22316e+04    7.49918e+03   -2.32560e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57605e+04    7.34154e+05    1.13423e+06   -7.81420e+04   -9.42691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30247e+04   -7.31461e+06    1.50261e+06   -5.81200e+06    8.50048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09889e+02   -2.24351e+02   -1.41847e+01    5.92381e-06


DD  step 42094999  vol min/aver 0.713  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       42095000    84190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34146e+04    1.23013e+05    8.22623e+04    7.59409e+03   -2.33566e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55463e+04    7.32800e+05    1.13702e+06   -7.82470e+04   -9.43106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30391e+04   -7.31797e+06    1.50228e+06   -5.81569e+06    8.50218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09821e+02   -2.24953e+02    5.79939e+00    5.90975e-06


DD  step 42099999  vol min/aver 0.704  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       42100000    84200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35958e+04    1.23078e+05    8.27395e+04    7.15720e+03   -2.33744e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54866e+04    7.32824e+05    1.13606e+06   -7.81295e+04   -9.43062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30225e+04   -7.31816e+06    1.50456e+06   -5.81360e+06    8.50382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10292e+02   -2.24279e+02   -7.33358e+01    5.90770e-06

Writing checkpoint, step 42102000 at Tue Jan 17 02:02:32 2023



DD  step 42104999  vol min/aver 0.713  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       42105000    84210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40319e+04    1.23397e+05    8.24699e+04    7.38034e+03   -2.31699e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57174e+04    7.33075e+05    1.13632e+06   -7.81799e+04   -9.42788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31605e+04   -7.31367e+06    1.50480e+06   -5.80887e+06    8.50557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10342e+02   -2.24568e+02   -3.16978e+00    5.92935e-06


DD  step 42109999  vol min/aver 0.711  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       42110000    84220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32016e+04    1.22718e+05    8.25283e+04    7.28878e+03   -2.29942e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57354e+04    7.33334e+05    1.13628e+06   -7.82365e+04   -9.43279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30408e+04   -7.31990e+06    1.50356e+06   -5.81634e+06    8.50716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10086e+02   -2.24893e+02    1.13718e+01    5.88997e-06


DD  step 42114999  vol min/aver 0.713  load imb.: force  2.3%  pme mesh/force 0.551
           Step           Time
       42115000    84230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28883e+04    1.23521e+05    8.23164e+04    7.52680e+03   -2.33666e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56549e+04    7.33831e+05    1.13505e+06   -7.81587e+04   -9.43142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28819e+04   -7.31928e+06    1.50452e+06   -5.81476e+06    8.50890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10283e+02   -2.24446e+02   -3.48849e+00    5.91916e-06


DD  step 42119999  vol min/aver 0.726  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       42120000    84240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32884e+04    1.22258e+05    8.25788e+04    7.31480e+03   -2.35026e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59649e+04    7.34730e+05    1.14140e+06   -7.82526e+04   -9.43443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27771e+04   -7.31587e+06    1.50033e+06   -5.81554e+06    8.51060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09419e+02   -2.24985e+02    8.86028e+01    5.89741e-06


DD  step 42124999  vol min/aver 0.706  load imb.: force  3.6%  pme mesh/force 0.537
           Step           Time
       42125000    84250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31801e+04    1.22972e+05    8.26501e+04    7.32583e+03   -2.34174e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55050e+04    7.32425e+05    1.13623e+06   -7.81696e+04   -9.43222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26531e+04   -7.32087e+06    1.50200e+06   -5.81887e+06    8.51222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09763e+02   -2.24509e+02   -3.41629e+01    5.89431e-06


DD  step 42129999  vol min/aver 0.716  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       42130000    84260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34064e+04    1.23282e+05    8.22125e+04    7.52461e+03   -2.35766e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55246e+04    7.34482e+05    1.13568e+06   -7.82821e+04   -9.43577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29718e+04   -7.32255e+06    1.50406e+06   -5.81849e+06    8.51396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10189e+02   -2.25155e+02   -3.20265e+00    5.97648e-06


DD  step 42134999  vol min/aver 0.716  load imb.: force  2.9%  pme mesh/force 0.550
           Step           Time
       42135000    84270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31133e+04    1.24411e+05    8.26044e+04    7.31446e+03   -2.37110e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57720e+04    7.33108e+05    1.13365e+06   -7.81514e+04   -9.42319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29444e+04   -7.31213e+06    1.50558e+06   -5.80655e+06    8.51567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10502e+02   -2.24404e+02    7.77832e-01    5.93303e-06


DD  step 42139999  vol min/aver 0.727  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       42140000    84280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.45241e+04    1.23535e+05    8.22774e+04    7.31253e+03   -2.36128e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54396e+04    7.32233e+05    1.13612e+06   -7.82807e+04   -9.43280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30978e+04   -7.32015e+06    1.50025e+06   -5.81990e+06    8.51744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09403e+02   -2.25147e+02   -4.23554e+01    5.94884e-06


DD  step 42144999  vol min/aver 0.719  load imb.: force  2.2%  pme mesh/force 0.550
           Step           Time
       42145000    84290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34954e+04    1.23154e+05    8.25916e+04    7.29033e+03   -2.31935e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54767e+04    7.32855e+05    1.13485e+06   -7.80847e+04   -9.42511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30882e+04   -7.31359e+06    1.50064e+06   -5.81295e+06    8.51906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09483e+02   -2.24022e+02    5.01093e+00    5.95424e-06


DD  step 42149999  vol min/aver 0.721  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       42150000    84300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33597e+04    1.23798e+05    8.25578e+04    7.44660e+03   -2.33386e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57343e+04    7.34215e+05    1.13888e+06   -7.80597e+04   -9.43269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26935e+04   -7.31540e+06    1.50178e+06   -5.81362e+06    8.52079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09718e+02   -2.23879e+02    1.21307e+00    5.94150e-06


DD  step 42154999  vol min/aver 0.721  load imb.: force  3.5%  pme mesh/force 0.564
           Step           Time
       42155000    84310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40675e+04    1.23490e+05    8.25761e+04    7.50601e+03   -2.32933e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52105e+04    7.32056e+05    1.13877e+06   -7.82555e+04   -9.43452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31142e+04   -7.31928e+06    1.50207e+06   -5.81721e+06    8.52245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09779e+02   -2.25002e+02   -4.64989e+00    5.85656e-06


DD  step 42159999  vol min/aver 0.736  load imb.: force  2.6%  pme mesh/force 0.546
           Step           Time
       42160000    84320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39979e+04    1.22771e+05    8.21514e+04    7.41385e+03   -2.32356e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53319e+04    7.33698e+05    1.14003e+06   -7.82622e+04   -9.43445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29487e+04   -7.31761e+06    1.50316e+06   -5.81445e+06    8.52414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10004e+02   -2.25040e+02    2.14403e+01    5.97656e-06


DD  step 42164999  vol min/aver 0.728  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       42165000    84330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37268e+04    1.23315e+05    8.22600e+04    7.49515e+03   -2.35272e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57025e+04    7.34717e+05    1.13746e+06   -7.81941e+04   -9.42808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29856e+04   -7.31214e+06    1.50455e+06   -5.80758e+06    8.52579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10291e+02   -2.24649e+02    3.71949e+01    5.94428e-06


DD  step 42169999  vol min/aver 0.709  load imb.: force  3.2%  pme mesh/force 0.566
           Step           Time
       42170000    84340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33091e+04    1.23290e+05    8.23699e+04    7.37502e+03   -2.32264e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55914e+04    7.33191e+05    1.13652e+06   -7.82526e+04   -9.43519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29431e+04   -7.32207e+06    1.50050e+06   -5.82157e+06    8.52753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09455e+02   -2.24985e+02   -4.14326e+00    5.94092e-06


DD  step 42174999  vol min/aver 0.690  load imb.: force  3.3%  pme mesh/force 0.562
           Step           Time
       42175000    84350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37591e+04    1.23770e+05    8.28888e+04    7.49102e+03   -2.32808e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56595e+04    7.32839e+05    1.13853e+06   -7.82048e+04   -9.43115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27979e+04   -7.31490e+06    1.50206e+06   -5.81284e+06    8.52927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09776e+02   -2.24711e+02    3.69743e+01    5.90522e-06


DD  step 42179999  vol min/aver 0.699  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       42180000    84360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29037e+04    1.24421e+05    8.24888e+04    7.25236e+03   -2.34189e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55959e+04    7.33378e+05    1.13784e+06   -7.81557e+04   -9.43362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31682e+04   -7.31815e+06    1.49907e+06   -5.81908e+06    8.53090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09159e+02   -2.24429e+02    3.13563e+01    5.85060e-06


DD  step 42184999  vol min/aver 0.723  load imb.: force  2.8%  pme mesh/force 0.541
           Step           Time
       42185000    84370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37878e+04    1.22634e+05    8.26835e+04    7.28162e+03   -2.34559e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53322e+04    7.33296e+05    1.13799e+06   -7.81488e+04   -9.43677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30341e+04   -7.32234e+06    1.50234e+06   -5.82000e+06    8.53255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09834e+02   -2.24389e+02   -4.68381e+01    5.92497e-06


DD  step 42189999  vol min/aver 0.721  load imb.: force  2.8%  pme mesh/force 0.549
           Step           Time
       42190000    84380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36738e+04    1.22529e+05    8.21092e+04    7.19804e+03   -2.35532e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55899e+04    7.33015e+05    1.13559e+06   -7.80509e+04   -9.42798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31981e+04   -7.31668e+06    1.50199e+06   -5.81469e+06    8.53423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09761e+02   -2.23828e+02   -5.77845e+01    5.89587e-06


DD  step 42194999  vol min/aver 0.720  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       42195000    84390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36149e+04    1.23143e+05    8.28320e+04    7.61538e+03   -2.34214e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56354e+04    7.32840e+05    1.13773e+06   -7.82126e+04   -9.43327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.36181e+04   -7.31788e+06    1.50225e+06   -5.81563e+06    8.53598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09815e+02   -2.24755e+02   -3.12859e+00    5.93611e-06


DD  step 42199999  vol min/aver 0.722  load imb.: force  3.4%  pme mesh/force 0.560
           Step           Time
       42200000    84400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36651e+04    1.23081e+05    8.19623e+04    7.38621e+03   -2.32874e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57555e+04    7.33893e+05    1.13599e+06   -7.81640e+04   -9.42921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30542e+04   -7.31587e+06    1.50336e+06   -5.81252e+06    8.53768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10044e+02   -2.24477e+02    1.52654e+01    6.00489e-06


DD  step 42204999  vol min/aver 0.717  load imb.: force  3.3%  pme mesh/force 0.569
           Step           Time
       42205000    84410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37310e+04    1.22625e+05    8.19756e+04    7.32733e+03   -2.30463e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55148e+04    7.32494e+05    1.13665e+06   -7.81775e+04   -9.42785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34558e+04   -7.31530e+06    1.49722e+06   -5.81808e+06    8.53945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08779e+02   -2.24554e+02    2.93031e+01    5.97424e-06


DD  step 42209999  vol min/aver 0.716  load imb.: force  2.7%  pme mesh/force 0.549
           Step           Time
       42210000    84420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29555e+04    1.22236e+05    8.27402e+04    7.29206e+03   -2.37228e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57009e+04    7.33763e+05    1.13915e+06   -7.81664e+04   -9.43636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28986e+04   -7.32152e+06    1.50227e+06   -5.81924e+06    8.54103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09820e+02   -2.24490e+02    1.71416e+01    5.93078e-06


DD  step 42214999  vol min/aver 0.720  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       42215000    84430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34560e+04    1.23413e+05    8.23825e+04    7.39492e+03   -2.31977e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58812e+04    7.32006e+05    1.13746e+06   -7.81301e+04   -9.43030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26422e+04   -7.31699e+06    1.50306e+06   -5.81393e+06    8.54275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09982e+02   -2.24282e+02    2.50178e+01    5.95096e-06


DD  step 42219999  vol min/aver 0.719  load imb.: force  3.1%  pme mesh/force 0.555
           Step           Time
       42220000    84440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30031e+04    1.24526e+05    8.28539e+04    7.47301e+03   -2.30972e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59322e+04    7.32000e+05    1.13666e+06   -7.82878e+04   -9.43043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29818e+04   -7.31638e+06    1.50518e+06   -5.81120e+06    8.54453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10420e+02   -2.25188e+02    5.66372e+01    5.89071e-06


DD  step 42224999  vol min/aver 0.707  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       42225000    84450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31983e+04    1.24264e+05    8.25326e+04    7.30658e+03   -2.31849e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59299e+04    7.32853e+05    1.13175e+06   -7.81980e+04   -9.41844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31776e+04   -7.30881e+06    1.50793e+06   -5.80088e+06    8.54617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10987e+02   -2.24672e+02    3.79160e+00    5.85113e-06


DD  step 42229999  vol min/aver 0.715  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       42230000    84460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31932e+04    1.22472e+05    8.24528e+04    7.43282e+03   -2.33013e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57414e+04    7.33597e+05    1.13792e+06   -7.82720e+04   -9.43424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27995e+04   -7.32020e+06    1.50371e+06   -5.81649e+06    8.54788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10117e+02   -2.25097e+02    3.14302e+01    5.92167e-06


DD  step 42234999  vol min/aver 0.724  load imb.: force  3.6%  pme mesh/force 0.567
           Step           Time
       42235000    84470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34789e+04    1.23367e+05    8.21047e+04    7.33947e+03   -2.30976e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54699e+04    7.32279e+05    1.13999e+06   -7.82380e+04   -9.43244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28940e+04   -7.31685e+06    1.50371e+06   -5.81314e+06    8.54964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10117e+02   -2.24902e+02    4.61673e+01    5.96017e-06

Writing checkpoint, step 42238150 at Tue Jan 17 02:17:32 2023



DD  step 42239999  vol min/aver 0.718  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       42240000    84480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31616e+04    1.23158e+05    8.24100e+04    7.20476e+03   -2.32213e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56708e+04    7.32034e+05    1.13578e+06   -7.81450e+04   -9.42743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27917e+04   -7.31658e+06    1.49963e+06   -5.81695e+06    8.55133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09274e+02   -2.24368e+02   -2.70192e+00    5.97530e-06


DD  step 42244999  vol min/aver 0.706  load imb.: force  2.2%  pme mesh/force 0.547
           Step           Time
       42245000    84490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36912e+04    1.23728e+05    8.24223e+04    7.37729e+03   -2.31842e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55823e+04    7.31850e+05    1.13398e+06   -7.81729e+04   -9.42243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31717e+04   -7.31198e+06    1.50471e+06   -5.80727e+06    8.55303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10323e+02   -2.24528e+02   -4.25372e+01    5.90684e-06


DD  step 42249999  vol min/aver 0.726  load imb.: force  3.1%  pme mesh/force 0.574
           Step           Time
       42250000    84500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36968e+04    1.23601e+05    8.24744e+04    7.20612e+03   -2.34240e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57672e+04    7.32148e+05    1.13244e+06   -7.81354e+04   -9.42542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35181e+04   -7.31612e+06    1.50432e+06   -5.81180e+06    8.55466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10242e+02   -2.24313e+02   -7.40892e+00    5.88985e-06


DD  step 42254999  vol min/aver 0.704  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       42255000    84510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31908e+04    1.21950e+05    8.22838e+04    7.20165e+03   -2.33075e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56684e+04    7.32828e+05    1.13358e+06   -7.81399e+04   -9.42419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30448e+04   -7.31589e+06    1.50114e+06   -5.81475e+06    8.55623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09587e+02   -2.24338e+02   -8.81503e+00    5.86395e-06


DD  step 42259999  vol min/aver 0.679  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       42260000    84520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35800e+04    1.24355e+05    8.28641e+04    7.59531e+03   -2.34306e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53400e+04    7.31493e+05    1.13517e+06   -7.81823e+04   -9.42917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30639e+04   -7.31732e+06    1.50550e+06   -5.81182e+06    8.55801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10487e+02   -2.24582e+02    1.81507e+01    5.93536e-06


DD  step 42264999  vol min/aver 0.710  load imb.: force  2.5%  pme mesh/force 0.549
           Step           Time
       42265000    84530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32807e+04    1.22792e+05    8.17992e+04    7.20526e+03   -2.32367e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.50927e+04    7.33635e+05    1.13647e+06   -7.81558e+04   -9.42930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28215e+04   -7.31760e+06    1.50141e+06   -5.81619e+06    8.55961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09643e+02   -2.24429e+02   -4.54790e+01    5.91542e-06


DD  step 42269999  vol min/aver 0.688  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       42270000    84540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35974e+04    1.22529e+05    8.24774e+04    7.35605e+03   -2.33539e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56434e+04    7.33962e+05    1.13497e+06   -7.82102e+04   -9.42489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33664e+04   -7.31255e+06    1.50282e+06   -5.80973e+06    8.56142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09932e+02   -2.24742e+02    2.59971e+01    5.87431e-06


DD  step 42274999  vol min/aver 0.703  load imb.: force  3.6%  pme mesh/force 0.574
           Step           Time
       42275000    84550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30575e+04    1.23144e+05    8.26004e+04    7.35830e+03   -2.32525e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55806e+04    7.33199e+05    1.13691e+06   -7.81301e+04   -9.43129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30306e+04   -7.31779e+06    1.50131e+06   -5.81648e+06    8.56312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09622e+02   -2.24282e+02    1.10806e+01    5.87887e-06


DD  step 42279999  vol min/aver 0.699  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       42280000    84560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36034e+04    1.24248e+05    8.21378e+04    7.28081e+03   -2.31929e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57275e+04    7.33255e+05    1.13079e+06   -7.81462e+04   -9.42425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31736e+04   -7.31537e+06    1.50526e+06   -5.81010e+06    8.56485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10437e+02   -2.24374e+02   -3.63143e+01    5.94392e-06


DD  step 42284999  vol min/aver 0.698  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       42285000    84570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.43129e+04    1.23349e+05    8.20978e+04    7.35424e+03   -2.30134e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55317e+04    7.33051e+05    1.13025e+06   -7.81678e+04   -9.42236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26929e+04   -7.31491e+06    1.50698e+06   -5.80793e+06    8.56649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10790e+02   -2.24499e+02   -6.85488e+01    5.88307e-06


DD  step 42289999  vol min/aver 0.695  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       42290000    84580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34980e+04    1.23184e+05    8.24509e+04    7.39884e+03   -2.31549e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53105e+04    7.33728e+05    1.13482e+06   -7.81365e+04   -9.42462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29951e+04   -7.31253e+06    1.50297e+06   -5.80956e+06    8.56818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09963e+02   -2.24319e+02   -2.16420e+01    5.86405e-06


DD  step 42294999  vol min/aver 0.694  load imb.: force  2.8%  pme mesh/force 0.547
           Step           Time
       42295000    84590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36232e+04    1.22609e+05    8.25196e+04    7.26495e+03   -2.34919e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55311e+04    7.33839e+05    1.13630e+06   -7.81774e+04   -9.43228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27441e+04   -7.31951e+06    1.50354e+06   -5.81597e+06    8.56984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10082e+02   -2.24554e+02    2.37223e+01    5.86813e-06


DD  step 42299999  vol min/aver 0.696  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       42300000    84600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37728e+04    1.23491e+05    8.21494e+04    7.26261e+03   -2.35477e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56608e+04    7.33486e+05    1.13307e+06   -7.81493e+04   -9.42225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32710e+04   -7.31178e+06    1.50076e+06   -5.81102e+06    8.57162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09508e+02   -2.24392e+02   -1.26764e+00    5.93004e-06


DD  step 42304999  vol min/aver 0.710  load imb.: force  2.5%  pme mesh/force 0.550
           Step           Time
       42305000    84610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32034e+04    1.22809e+05    8.26292e+04    7.44979e+03   -2.34132e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55874e+04    7.34558e+05    1.13647e+06   -7.82429e+04   -9.43016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28697e+04   -7.31624e+06    1.50397e+06   -5.81227e+06    8.57331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10169e+02   -2.24930e+02    2.22866e+01    5.99468e-06


DD  step 42309999  vol min/aver 0.724  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       42310000    84620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32810e+04    1.23093e+05    8.22862e+04    7.56691e+03   -2.34301e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55751e+04    7.34238e+05    1.13805e+06   -7.82571e+04   -9.43718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25031e+04   -7.32227e+06    1.50732e+06   -5.81495e+06    8.57493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10862e+02   -2.25011e+02    1.55254e+01    5.88885e-06


DD  step 42314999  vol min/aver 0.712  load imb.: force  2.5%  pme mesh/force 0.544
           Step           Time
       42315000    84630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31433e+04    1.23576e+05    8.24664e+04    7.53110e+03   -2.32619e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52171e+04    7.33163e+05    1.13361e+06   -7.81014e+04   -9.42115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32254e+04   -7.31058e+06    1.50475e+06   -5.80583e+06    8.57669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10331e+02   -2.24117e+02   -2.24755e+01    5.94470e-06


DD  step 42319999  vol min/aver 0.719  load imb.: force  2.8%  pme mesh/force 0.551
           Step           Time
       42320000    84640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35435e+04    1.24339e+05    8.22359e+04    7.49402e+03   -2.32330e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56008e+04    7.32970e+05    1.13635e+06   -7.82366e+04   -9.43168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27684e+04   -7.31785e+06    1.50623e+06   -5.81162e+06    8.57848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10635e+02   -2.24893e+02   -4.89328e+00    5.87818e-06


DD  step 42324999  vol min/aver 0.719  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       42325000    84650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34472e+04    1.23355e+05    8.23613e+04    7.43748e+03   -2.33256e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57204e+04    7.32122e+05    1.13682e+06   -7.81419e+04   -9.42819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33831e+04   -7.31501e+06    1.50563e+06   -5.80938e+06    8.58003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10513e+02   -2.24350e+02    3.20351e+00    5.90696e-06


DD  step 42329999  vol min/aver 0.731  load imb.: force  2.4%  pme mesh/force 0.550
           Step           Time
       42330000    84660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.44633e+04    1.23309e+05    8.23003e+04    7.37720e+03   -2.35007e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56277e+04    7.33137e+05    1.14046e+06   -7.82263e+04   -9.43667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31229e+04   -7.31860e+06    1.50036e+06   -5.81825e+06    8.58194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09424e+02   -2.24834e+02    7.41537e+01    5.87996e-06


DD  step 42334999  vol min/aver 0.720  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       42335000    84670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36322e+04    1.24100e+05    8.27110e+04    7.35796e+03   -2.36371e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52982e+04    7.32680e+05    1.13661e+06   -7.81447e+04   -9.43035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31730e+04   -7.31657e+06    1.50400e+06   -5.81257e+06    8.58350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10176e+02   -2.24366e+02   -8.79454e+00    5.90629e-06


DD  step 42339999  vol min/aver 0.723  load imb.: force  3.1%  pme mesh/force 0.548
           Step           Time
       42340000    84680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29734e+04    1.22921e+05    8.25986e+04    7.58871e+03   -2.32611e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54474e+04    7.34856e+05    1.13600e+06   -7.82232e+04   -9.43336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32982e+04   -7.31916e+06    1.50289e+06   -5.81627e+06    8.58517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09948e+02   -2.24816e+02   -8.59491e+00    5.92357e-06


DD  step 42344999  vol min/aver 0.728  load imb.: force  2.9%  pme mesh/force 0.545
           Step           Time
       42345000    84690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33629e+04    1.22914e+05    8.27263e+04    7.33737e+03   -2.32194e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54381e+04    7.33929e+05    1.12976e+06   -7.81595e+04   -9.42254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29036e+04   -7.31554e+06    1.50265e+06   -5.81289e+06    8.58696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09897e+02   -2.24451e+02   -2.67436e+01    5.88204e-06


DD  step 42349999  vol min/aver 0.706  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       42350000    84700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37334e+04    1.23439e+05    8.21005e+04    7.34085e+03   -2.31787e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54488e+04    7.33061e+05    1.13565e+06   -7.80962e+04   -9.42656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30454e+04   -7.31401e+06    1.50434e+06   -5.80968e+06    8.58861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10246e+02   -2.24088e+02   -2.44000e+01    5.89972e-06


DD  step 42354999  vol min/aver 0.730  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       42355000    84710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32231e+04    1.23826e+05    8.25642e+04    7.53661e+03   -2.31818e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57632e+04    7.33456e+05    1.14110e+06   -7.82006e+04   -9.43283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28861e+04   -7.31385e+06    1.50457e+06   -5.80929e+06    8.59031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10293e+02   -2.24687e+02    9.41703e+01    5.92329e-06


DD  step 42359999  vol min/aver 0.726  load imb.: force  3.5%  pme mesh/force 0.570
           Step           Time
       42360000    84720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28619e+04    1.22969e+05    8.26004e+04    7.34058e+03   -2.31721e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54595e+04    7.33034e+05    1.13690e+06   -7.81389e+04   -9.42989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28892e+04   -7.31715e+06    1.50564e+06   -5.81151e+06    8.59192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10514e+02   -2.24333e+02    3.69467e+00    5.93794e-06


DD  step 42364999  vol min/aver 0.730  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       42365000    84730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.43012e+04    1.22306e+05    8.24092e+04    7.32692e+03   -2.35884e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54422e+04    7.34475e+05    1.13949e+06   -7.81776e+04   -9.43221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29959e+04   -7.31523e+06    1.50565e+06   -5.80958e+06    8.59369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10517e+02   -2.24555e+02    4.88261e+00    5.89732e-06


DD  step 42369999  vol min/aver 0.730  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       42370000    84740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32629e+04    1.21964e+05    8.25764e+04    7.18178e+03   -2.32776e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53908e+04    7.34870e+05    1.13970e+06   -7.81102e+04   -9.43506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32529e+04   -7.31825e+06    1.50045e+06   -5.81780e+06    8.59532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09444e+02   -2.24168e+02    1.61520e+00    5.83435e-06

Writing checkpoint, step 42374250 at Tue Jan 17 02:32:32 2023



DD  step 42374999  vol min/aver 0.726  load imb.: force  2.6%  pme mesh/force 0.550
           Step           Time
       42375000    84750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35244e+04    1.23495e+05    8.17573e+04    7.45126e+03   -2.30288e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58334e+04    7.34454e+05    1.14138e+06   -7.81439e+04   -9.43402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29476e+04   -7.31435e+06    1.50659e+06   -5.80777e+06    8.59716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10710e+02   -2.24361e+02    3.82124e+01    5.89812e-06


DD  step 42379999  vol min/aver 0.721  load imb.: force  3.4%  pme mesh/force 0.577
           Step           Time
       42380000    84760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34055e+04    1.23712e+05    8.25903e+04    7.46879e+03   -2.29766e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56068e+04    7.33741e+05    1.13084e+06   -7.81123e+04   -9.42238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30690e+04   -7.31303e+06    1.50404e+06   -5.80899e+06    8.59882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10185e+02   -2.24180e+02   -8.45248e+01    5.82124e-06


DD  step 42384999  vol min/aver 0.712  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       42385000    84770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33082e+04    1.22536e+05    8.24042e+04    7.47469e+03   -2.32330e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57028e+04    7.34703e+05    1.13169e+06   -7.81199e+04   -9.42531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32409e+04   -7.31560e+06    1.50217e+06   -5.81343e+06    8.60045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09798e+02   -2.24224e+02   -4.00597e+01    5.91937e-06


DD  step 42389999  vol min/aver 0.716  load imb.: force  2.4%  pme mesh/force 0.547
           Step           Time
       42390000    84780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26653e+04    1.23550e+05    8.24314e+04    7.45465e+03   -2.32875e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56777e+04    7.33393e+05    1.13548e+06   -7.81962e+04   -9.42657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30031e+04   -7.31440e+06    1.50363e+06   -5.81078e+06    8.60209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10100e+02   -2.24661e+02    5.13912e+01    5.86666e-06


DD  step 42394999  vol min/aver 0.740  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       42395000    84790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29955e+04    1.22432e+05    8.22459e+04    7.42202e+03   -2.31556e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58424e+04    7.33541e+05    1.14123e+06   -7.82440e+04   -9.44101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28056e+04   -7.32390e+06    1.50348e+06   -5.82042e+06    8.60377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10068e+02   -2.24936e+02    7.83173e+01    5.90436e-06


DD  step 42399999  vol min/aver 0.709  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       42400000    84800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35723e+04    1.22622e+05    8.25667e+04    7.52669e+03   -2.32896e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57436e+04    7.32937e+05    1.13241e+06   -7.81964e+04   -9.42514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28571e+04   -7.31638e+06    1.50688e+06   -5.80950e+06    8.60551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10771e+02   -2.24663e+02    1.02051e+01    5.89844e-06


DD  step 42404999  vol min/aver 0.723  load imb.: force  1.9%  pme mesh/force 0.551
           Step           Time
       42405000    84810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37049e+04    1.23713e+05    8.23888e+04    7.34898e+03   -2.33960e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56708e+04    7.33331e+05    1.13217e+06   -7.81563e+04   -9.42569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33476e+04   -7.31557e+06    1.50604e+06   -5.80953e+06    8.60725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10597e+02   -2.24433e+02   -9.45599e+00    5.87940e-06


DD  step 42409999  vol min/aver 0.721  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       42410000    84820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36406e+04    1.23557e+05    8.21398e+04    7.24241e+03   -2.30236e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57457e+04    7.33754e+05    1.13795e+06   -7.81792e+04   -9.43339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31031e+04   -7.31746e+06    1.50665e+06   -5.81080e+06    8.60891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10723e+02   -2.24564e+02    1.86491e+01    5.87105e-06


DD  step 42414999  vol min/aver 0.733  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       42415000    84830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30604e+04    1.23458e+05    8.17513e+04    7.29599e+03   -2.33467e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56337e+04    7.35459e+05    1.13142e+06   -7.81578e+04   -9.42448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29414e+04   -7.31496e+06    1.50149e+06   -5.81347e+06    8.61068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09659e+02   -2.24441e+02   -5.89262e+01    5.87110e-06


DD  step 42419999  vol min/aver 0.726  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       42420000    84840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37279e+04    1.22159e+05    8.30208e+04    7.31717e+03   -2.35480e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59972e+04    7.33997e+05    1.13884e+06   -7.82601e+04   -9.43830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25111e+04   -7.32254e+06    1.50500e+06   -5.81753e+06    8.61231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10383e+02   -2.25029e+02    3.58039e+01    5.80356e-06


DD  step 42424999  vol min/aver 0.720  load imb.: force  2.0%  pme mesh/force 0.543
           Step           Time
       42425000    84850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31546e+04    1.24564e+05    8.23249e+04    7.52215e+03   -2.30622e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53148e+04    7.33476e+05    1.13170e+06   -7.81422e+04   -9.42615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28683e+04   -7.31643e+06    1.50530e+06   -5.81113e+06    8.61405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10445e+02   -2.24352e+02   -3.18457e+01    5.88121e-06


DD  step 42429999  vol min/aver 0.731  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       42430000    84860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35797e+04    1.22890e+05    8.26227e+04    7.35172e+03   -2.32671e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57946e+04    7.33622e+05    1.13699e+06   -7.82178e+04   -9.43559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26359e+04   -7.32159e+06    1.50460e+06   -5.81699e+06    8.61567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10300e+02   -2.24785e+02    5.53998e+00    5.87234e-06


DD  step 42434999  vol min/aver 0.723  load imb.: force  3.5%  pme mesh/force 0.570
           Step           Time
       42435000    84870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27355e+04    1.22662e+05    8.29996e+04    7.47632e+03   -2.32552e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60424e+04    7.34313e+05    1.14280e+06   -7.81824e+04   -9.44019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31377e+04   -7.31946e+06    1.50270e+06   -5.81677e+06    8.61751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09907e+02   -2.24582e+02    8.71324e+01    5.92267e-06


DD  step 42439999  vol min/aver 0.719  load imb.: force  2.0%  pme mesh/force 0.542
           Step           Time
       42440000    84880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40248e+04    1.23780e+05    8.21487e+04    7.31908e+03   -2.31240e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56090e+04    7.33109e+05    1.14153e+06   -7.81244e+04   -9.43749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29313e+04   -7.31829e+06    1.50173e+06   -5.81656e+06    8.61921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09708e+02   -2.24249e+02    1.39602e+01    5.85585e-06


DD  step 42444999  vol min/aver 0.717  load imb.: force  2.8%  pme mesh/force 0.538
           Step           Time
       42445000    84890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29421e+04    1.23030e+05    8.23872e+04    7.74320e+03   -2.34102e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55973e+04    7.34287e+05    1.13747e+06   -7.82317e+04   -9.43371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33804e+04   -7.31852e+06    1.50333e+06   -5.81519e+06    8.62083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10039e+02   -2.24865e+02    3.56157e+01    5.88211e-06


DD  step 42449999  vol min/aver 0.732  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       42450000    84900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.25812e+04    1.24432e+05    8.21233e+04    7.55030e+03   -2.31410e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54609e+04    7.33393e+05    1.14186e+06   -7.81919e+04   -9.43915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27735e+04   -7.32031e+06    1.50553e+06   -5.81478e+06    8.62256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10491e+02   -2.24637e+02    3.54904e+01    5.85236e-06


DD  step 42454999  vol min/aver 0.724  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       42455000    84910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42414e+04    1.23409e+05    8.23490e+04    7.27622e+03   -2.31307e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52789e+04    7.32528e+05    1.13893e+06   -7.82029e+04   -9.43268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34132e+04   -7.31659e+06    1.50473e+06   -5.81186e+06    8.62422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10326e+02   -2.24700e+02   -9.95648e+00    5.87861e-06


DD  step 42459999  vol min/aver 0.735  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       42460000    84920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31536e+04    1.22737e+05    8.25532e+04    7.45236e+03   -2.33712e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56269e+04    7.34118e+05    1.13543e+06   -7.81127e+04   -9.42976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30535e+04   -7.31712e+06    1.50153e+06   -5.81558e+06    8.62590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09667e+02   -2.24182e+02   -1.53961e-01    5.88203e-06


DD  step 42464999  vol min/aver 0.709  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       42465000    84930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27464e+04    1.23260e+05    8.23937e+04    7.33352e+03   -2.32338e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58579e+04    7.33538e+05    1.13753e+06   -7.82700e+04   -9.43353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29851e+04   -7.31939e+06    1.50263e+06   -5.81676e+06    8.62756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09893e+02   -2.25085e+02    5.29275e+01    5.85291e-06


DD  step 42469999  vol min/aver 0.703  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       42470000    84940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35420e+04    1.23123e+05    8.23379e+04    7.34602e+03   -2.30571e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57869e+04    7.34501e+05    1.13495e+06   -7.81982e+04   -9.43180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30939e+04   -7.31837e+06    1.50313e+06   -5.81524e+06    8.62927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09996e+02   -2.24673e+02   -9.32600e+00    5.78547e-06


DD  step 42474999  vol min/aver 0.731  load imb.: force  3.2%  pme mesh/force 0.576
           Step           Time
       42475000    84950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36499e+04    1.23174e+05    8.27682e+04    7.56062e+03   -2.33600e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55962e+04    7.33381e+05    1.13241e+06   -7.81952e+04   -9.42106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27953e+04   -7.31128e+06    1.50396e+06   -5.80732e+06    8.63092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10168e+02   -2.24655e+02   -1.69612e+01    5.89267e-06


DD  step 42479999  vol min/aver 0.727  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       42480000    84960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32664e+04    1.23821e+05    8.23698e+04    7.24680e+03   -2.37742e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57799e+04    7.33670e+05    1.13265e+06   -7.81826e+04   -9.42502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30438e+04   -7.31513e+06    1.50590e+06   -5.80922e+06    8.63261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10569e+02   -2.24583e+02    1.12127e+01    5.93349e-06


DD  step 42484999  vol min/aver 0.731  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       42485000    84970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35301e+04    1.22848e+05    8.19380e+04    7.30358e+03   -2.28756e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53875e+04    7.33558e+05    1.13350e+06   -7.81428e+04   -9.42516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29060e+04   -7.31520e+06    1.50528e+06   -5.80992e+06    8.63427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10440e+02   -2.24355e+02   -7.49750e+01    5.91954e-06


DD  step 42489999  vol min/aver 0.721  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       42490000    84980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40268e+04    1.23386e+05    8.21326e+04    7.43110e+03   -2.31115e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57020e+04    7.32694e+05    1.13974e+06   -7.81293e+04   -9.43098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30828e+04   -7.31403e+06    1.50294e+06   -5.81109e+06    8.63612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09957e+02   -2.24277e+02    2.45412e+01    5.86514e-06


DD  step 42494999  vol min/aver 0.711  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       42495000    84990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37687e+04    1.24369e+05    8.22095e+04    7.41691e+03   -2.31905e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56200e+04    7.33262e+05    1.13783e+06   -7.82187e+04   -9.43204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32209e+04   -7.31575e+06    1.50514e+06   -5.81061e+06    8.63782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10411e+02   -2.24791e+02    3.67709e+01    5.87124e-06


DD  step 42499999  vol min/aver 0.734  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       42500000    85000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30161e+04    1.22921e+05    8.26504e+04    7.53556e+03   -2.34725e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56038e+04    7.34136e+05    1.13848e+06   -7.82407e+04   -9.43687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24855e+04   -7.32175e+06    1.50271e+06   -5.81904e+06    8.63941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09911e+02   -2.24917e+02    5.24166e+01    5.86450e-06


DD  step 42504999  vol min/aver 0.724  load imb.: force  3.3%  pme mesh/force 0.555
           Step           Time
       42505000    85010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32446e+04    1.23740e+05    8.25226e+04    7.58414e+03   -2.33423e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54908e+04    7.33987e+05    1.13448e+06   -7.82243e+04   -9.42979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29629e+04   -7.31734e+06    1.50373e+06   -5.81361e+06    8.64116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10121e+02   -2.24823e+02   -2.33128e+01    5.83606e-06


DD  step 42509999  vol min/aver 0.729  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       42510000    85020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35011e+04    1.23441e+05    8.23648e+04    7.42701e+03   -2.32685e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54277e+04    7.33389e+05    1.13349e+06   -7.82305e+04   -9.43100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30338e+04   -7.32042e+06    1.50176e+06   -5.81866e+06    8.64286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09715e+02   -2.24859e+02   -2.60822e+01    5.80891e-06

Writing checkpoint, step 42510400 at Tue Jan 17 02:47:32 2023



DD  step 42514999  vol min/aver 0.718  load imb.: force  2.9%  pme mesh/force 0.553
           Step           Time
       42515000    85030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34203e+04    1.23740e+05    8.23519e+04    7.27695e+03   -2.35300e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54317e+04    7.33882e+05    1.13226e+06   -7.80864e+04   -9.42629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30661e+04   -7.31648e+06    1.50264e+06   -5.81384e+06    8.64453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09895e+02   -2.24031e+02   -4.23640e+01    5.92012e-06


DD  step 42519999  vol min/aver 0.732  load imb.: force  1.9%  pme mesh/force 0.553
           Step           Time
       42520000    85040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37388e+04    1.21881e+05    8.25323e+04    7.43323e+03   -2.32245e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53604e+04    7.34069e+05    1.13607e+06   -7.81973e+04   -9.43207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30293e+04   -7.31938e+06    1.50123e+06   -5.81815e+06    8.64609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09605e+02   -2.24668e+02   -7.52422e+00    5.93298e-06


DD  step 42524999  vol min/aver 0.728  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       42525000    85050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40796e+04    1.23626e+05    8.25339e+04    7.28499e+03   -2.33320e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57191e+04    7.33251e+05    1.13362e+06   -7.80684e+04   -9.42191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30552e+04   -7.31013e+06    1.50294e+06   -5.80720e+06    8.64791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09957e+02   -2.23929e+02   -5.87023e+01    5.87477e-06


DD  step 42529999  vol min/aver 0.720  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       42530000    85060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35778e+04    1.22941e+05    8.21735e+04    7.39016e+03   -2.33626e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55561e+04    7.34862e+05    1.13646e+06   -7.82204e+04   -9.43189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33185e+04   -7.31720e+06    1.50065e+06   -5.81654e+06    8.64954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09486e+02   -2.24800e+02   -6.15332e+00    5.92655e-06


DD  step 42534999  vol min/aver 0.725  load imb.: force  2.0%  pme mesh/force 0.546
           Step           Time
       42535000    85070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39404e+04    1.23634e+05    8.24963e+04    7.50506e+03   -2.33637e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56000e+04    7.32140e+05    1.13704e+06   -7.81821e+04   -9.42944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34970e+04   -7.31513e+06    1.50416e+06   -5.81097e+06    8.65122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10209e+02   -2.24581e+02   -5.84076e+00    5.84875e-06


DD  step 42539999  vol min/aver 0.721  load imb.: force  2.4%  pme mesh/force 0.542
           Step           Time
       42540000    85080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39901e+04    1.23126e+05    8.21696e+04    7.60054e+03   -2.32731e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57077e+04    7.32427e+05    1.13581e+06   -7.82845e+04   -9.43781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26202e+04   -7.32592e+06    1.50239e+06   -5.82353e+06    8.65284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09844e+02   -2.25169e+02    1.53418e+01    5.85702e-06


DD  step 42544999  vol min/aver 0.721  load imb.: force  2.7%  pme mesh/force 0.549
           Step           Time
       42545000    85090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38053e+04    1.22929e+05    8.25110e+04    7.42824e+03   -2.33968e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59528e+04    7.31826e+05    1.13722e+06   -7.82085e+04   -9.43170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30229e+04   -7.31861e+06    1.50412e+06   -5.81449e+06    8.65460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10200e+02   -2.24732e+02   -2.43030e+01    5.93623e-06


DD  step 42549999  vol min/aver 0.705  load imb.: force  2.3%  pme mesh/force 0.543
           Step           Time
       42550000    85100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38736e+04    1.24479e+05    8.21434e+04    7.38650e+03   -2.34086e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57107e+04    7.32205e+05    1.13856e+06   -7.81068e+04   -9.43625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29946e+04   -7.32042e+06    1.50362e+06   -5.81680e+06    8.65641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10098e+02   -2.24149e+02   -1.81038e+01    5.87952e-06


DD  step 42554999  vol min/aver 0.708  load imb.: force  3.2%  pme mesh/force 0.573
           Step           Time
       42555000    85110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33372e+04    1.23977e+05    8.19261e+04    7.51050e+03   -2.32400e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54485e+04    7.33055e+05    1.14321e+06   -7.82726e+04   -9.44274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31210e+04   -7.32266e+06    1.50201e+06   -5.82065e+06    8.65804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09765e+02   -2.25100e+02    6.34238e+01    5.83250e-06


DD  step 42559999  vol min/aver 0.721  load imb.: force  4.2%  pme mesh/force 0.569
           Step           Time
       42560000    85120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32585e+04    1.22542e+05    8.27511e+04    7.17084e+03   -2.33184e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57592e+04    7.32737e+05    1.14128e+06   -7.82621e+04   -9.43840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29787e+04   -7.32150e+06    1.50374e+06   -5.81776e+06    8.65962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10123e+02   -2.25040e+02    4.51981e+01    5.87876e-06


DD  step 42564999  vol min/aver 0.722  load imb.: force  2.3%  pme mesh/force 0.548
           Step           Time
       42565000    85130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38536e+04    1.22830e+05    8.23372e+04    7.27699e+03   -2.34331e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56501e+04    7.33992e+05    1.13525e+06   -7.82174e+04   -9.43060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31709e+04   -7.31790e+06    1.50434e+06   -5.81355e+06    8.66129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10247e+02   -2.24783e+02    3.36713e+00    5.86922e-06


DD  step 42569999  vol min/aver 0.728  load imb.: force  2.4%  pme mesh/force 0.543
           Step           Time
       42570000    85140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32586e+04    1.23444e+05    8.27252e+04    7.39481e+03   -2.32269e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55015e+04    7.33241e+05    1.13774e+06   -7.82468e+04   -9.43716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29396e+04   -7.32239e+06    1.50340e+06   -5.81898e+06    8.66307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10053e+02   -2.24952e+02    7.93324e+00    5.84149e-06


DD  step 42574999  vol min/aver 0.716  load imb.: force  3.7%  pme mesh/force 0.567
           Step           Time
       42575000    85150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34484e+04    1.23206e+05    8.21872e+04    7.40650e+03   -2.33210e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59514e+04    7.34491e+05    1.13381e+06   -7.80534e+04   -9.42346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31169e+04   -7.31122e+06    1.50367e+06   -5.80755e+06    8.66470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10109e+02   -2.23843e+02   -3.03494e+01    5.84028e-06


DD  step 42579999  vol min/aver 0.719  load imb.: force  4.2%  pme mesh/force 0.579
           Step           Time
       42580000    85160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41328e+04    1.22934e+05    8.29365e+04    7.23972e+03   -2.35346e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57749e+04    7.32667e+05    1.13716e+06   -7.82175e+04   -9.43259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30516e+04   -7.31845e+06    1.50394e+06   -5.81451e+06    8.66642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10164e+02   -2.24783e+02    2.26078e+01    5.88725e-06


DD  step 42584999  vol min/aver 0.713  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       42585000    85170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36024e+04    1.23868e+05    8.22935e+04    7.41321e+03   -2.32986e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53879e+04    7.32286e+05    1.13440e+06   -7.81123e+04   -9.42168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34622e+04   -7.31038e+06    1.50018e+06   -5.81020e+06    8.66822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09389e+02   -2.24180e+02   -7.45140e+00    5.88350e-06


DD  step 42589999  vol min/aver 0.714  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       42590000    85180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34012e+04    1.22893e+05    8.25804e+04    7.44911e+03   -2.36901e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57736e+04    7.34275e+05    1.13948e+06   -7.82861e+04   -9.43445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27157e+04   -7.31786e+06    1.50256e+06   -5.81530e+06    8.66976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09880e+02   -2.25178e+02    8.14825e+01    5.90054e-06


DD  step 42594999  vol min/aver 0.713  load imb.: force  2.8%  pme mesh/force 0.550
           Step           Time
       42595000    85190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39339e+04    1.23678e+05    8.27333e+04    7.40565e+03   -2.33049e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55975e+04    7.32742e+05    1.13636e+06   -7.81217e+04   -9.42525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32147e+04   -7.31101e+06    1.50237e+06   -5.80864e+06    8.67157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09841e+02   -2.24234e+02   -6.80217e+00    5.88700e-06


DD  step 42599999  vol min/aver 0.725  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       42600000    85200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39496e+04    1.24012e+05    8.24021e+04    7.48754e+03   -2.30461e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57529e+04    7.33564e+05    1.13829e+06   -7.81424e+04   -9.43115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31191e+04   -7.31376e+06    1.50886e+06   -5.80490e+06    8.67316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11179e+02   -2.24352e+02    5.14566e+01    5.89274e-06


DD  step 42604999  vol min/aver 0.728  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       42605000    85210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28153e+04    1.23324e+05    8.22101e+04    7.27295e+03   -2.32240e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54390e+04    7.34504e+05    1.13835e+06   -7.81793e+04   -9.43750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29530e+04   -7.32203e+06    1.50243e+06   -5.81960e+06    8.67482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09852e+02   -2.24564e+02   -7.20200e-01    5.93664e-06


DD  step 42609999  vol min/aver 0.718  load imb.: force  3.2%  pme mesh/force 0.569
           Step           Time
       42610000    85220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35623e+04    1.24450e+05    8.22898e+04    7.40484e+03   -2.30750e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55489e+04    7.34252e+05    1.13625e+06   -7.82664e+04   -9.42857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30756e+04   -7.31308e+06    1.50303e+06   -5.81004e+06    8.67660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09976e+02   -2.25064e+02    3.50158e+01    5.91343e-06


DD  step 42614999  vol min/aver 0.734  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       42615000    85230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31374e+04    1.24149e+05    8.22405e+04    7.54236e+03   -2.34229e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57676e+04    7.34424e+05    1.13543e+06   -7.82266e+04   -9.43197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27161e+04   -7.31822e+06    1.50336e+06   -5.81486e+06    8.67831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10043e+02   -2.24836e+02   -2.53346e+00    5.84453e-06


DD  step 42619999  vol min/aver 0.713  load imb.: force  2.4%  pme mesh/force 0.551
           Step           Time
       42620000    85240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27211e+04    1.23902e+05    8.24412e+04    7.48549e+03   -2.34496e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58897e+04    7.33379e+05    1.13349e+06   -7.81732e+04   -9.42504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32360e+04   -7.31412e+06    1.50126e+06   -5.81285e+06    8.67993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09612e+02   -2.24529e+02    2.28940e+01    5.83532e-06


DD  step 42624999  vol min/aver 0.729  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       42625000    85250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35734e+04    1.23676e+05    8.27251e+04    7.54629e+03   -2.32694e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57180e+04    7.33888e+05    1.13865e+06   -7.80509e+04   -9.43093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31573e+04   -7.31332e+06    1.50562e+06   -5.80770e+06    8.68165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10510e+02   -2.23828e+02   -1.75075e+01    5.93256e-06


DD  step 42629999  vol min/aver 0.714  load imb.: force  2.8%  pme mesh/force 0.584
           Step           Time
       42630000    85260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32176e+04    1.23250e+05    8.22469e+04    7.28130e+03   -2.33254e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56468e+04    7.34553e+05    1.13478e+06   -7.81730e+04   -9.42598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30903e+04   -7.31341e+06    1.50286e+06   -5.81055e+06    8.68324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09942e+02   -2.24528e+02    1.30343e+01    5.86380e-06


DD  step 42634999  vol min/aver 0.702  load imb.: force  3.2%  pme mesh/force 0.560
           Step           Time
       42635000    85270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35414e+04    1.22970e+05    8.23194e+04    7.56418e+03   -2.31189e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53955e+04    7.33300e+05    1.13887e+06   -7.81924e+04   -9.43672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27981e+04   -7.32128e+06    1.50143e+06   -5.81985e+06    8.68495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09646e+02   -2.24640e+02    2.84438e+01    5.83353e-06


DD  step 42639999  vol min/aver 0.716  load imb.: force  2.6%  pme mesh/force 0.550
           Step           Time
       42640000    85280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35610e+04    1.23858e+05    8.22530e+04    7.13846e+03   -2.33996e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56692e+04    7.33380e+05    1.13320e+06   -7.81129e+04   -9.42324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32006e+04   -7.31249e+06    1.50144e+06   -5.81105e+06    8.68664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09648e+02   -2.24184e+02   -6.87679e+01    5.86328e-06


DD  step 42644999  vol min/aver 0.718  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       42645000    85290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38746e+04    1.22602e+05    8.23493e+04    7.51728e+03   -2.30744e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56177e+04    7.33700e+05    1.13548e+06   -7.82054e+04   -9.43314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33981e+04   -7.31988e+06    1.50307e+06   -5.81682e+06    8.68826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09984e+02   -2.24714e+02    2.44207e+01    5.87961e-06

Writing checkpoint, step 42646350 at Tue Jan 17 03:02:32 2023



DD  step 42649999  vol min/aver 0.722  load imb.: force  2.6%  pme mesh/force 0.582
           Step           Time
       42650000    85300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38577e+04    1.22659e+05    8.24176e+04    7.42331e+03   -2.34084e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55155e+04    7.35095e+05    1.13536e+06   -7.82693e+04   -9.43039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27872e+04   -7.31695e+06    1.50622e+06   -5.81073e+06    8.68995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10634e+02   -2.25081e+02    2.33295e+01    5.92466e-06


DD  step 42654999  vol min/aver 0.719  load imb.: force  4.2%  pme mesh/force 0.572
           Step           Time
       42655000    85310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29999e+04    1.22925e+05    8.25968e+04    7.42420e+03   -2.31928e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58116e+04    7.34458e+05    1.13633e+06   -7.81863e+04   -9.42625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30157e+04   -7.31206e+06    1.49758e+06   -5.81448e+06    8.69165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08852e+02   -2.24605e+02    4.66277e+01    5.92038e-06


DD  step 42659999  vol min/aver 0.721  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       42660000    85320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36642e+04    1.23249e+05    8.25267e+04    7.51343e+03   -2.34076e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56184e+04    7.33000e+05    1.13691e+06   -7.81519e+04   -9.43531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30544e+04   -7.32134e+06    1.49994e+06   -5.82140e+06    8.69337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09338e+02   -2.24407e+02   -6.36084e+01    5.86829e-06


DD  step 42664999  vol min/aver 0.720  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       42665000    85330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37339e+04    1.22766e+05    8.23382e+04    7.56827e+03   -2.32810e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54516e+04    7.33696e+05    1.13564e+06   -7.82055e+04   -9.42882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31404e+04   -7.31597e+06    1.50062e+06   -5.81535e+06    8.69495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09479e+02   -2.24715e+02   -8.56602e+00    5.87624e-06


DD  step 42669999  vol min/aver 0.720  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       42670000    85340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30979e+04    1.22933e+05    8.22831e+04    7.38263e+03   -2.29858e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57081e+04    7.34690e+05    1.13727e+06   -7.82126e+04   -9.42935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30556e+04   -7.31413e+06    1.50532e+06   -5.80882e+06    8.69661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10448e+02   -2.24756e+02    3.53893e+01    5.96395e-06


DD  step 42674999  vol min/aver 0.725  load imb.: force  3.5%  pme mesh/force 0.580
           Step           Time
       42675000    85350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31884e+04    1.23611e+05    8.22327e+04    7.50650e+03   -2.32285e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54826e+04    7.32965e+05    1.13326e+06   -7.82035e+04   -9.42754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30096e+04   -7.31772e+06    1.50332e+06   -5.81440e+06    8.69833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10036e+02   -2.24704e+02   -4.30449e+01    5.97692e-06


DD  step 42679999  vol min/aver 0.731  load imb.: force  3.9%  pme mesh/force 0.549
           Step           Time
       42680000    85360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35989e+04    1.23560e+05    8.29348e+04    7.42241e+03   -2.33664e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56179e+04    7.32629e+05    1.13652e+06   -7.82006e+04   -9.43110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30296e+04   -7.31735e+06    1.50286e+06   -5.81449e+06    8.70009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09942e+02   -2.24687e+02   -1.06864e+01    5.87928e-06


DD  step 42684999  vol min/aver 0.716  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       42685000    85370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34794e+04    1.22456e+05    8.25992e+04    7.46827e+03   -2.33052e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57661e+04    7.33366e+05    1.13188e+06   -7.81961e+04   -9.42702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29155e+04   -7.31860e+06    1.50292e+06   -5.81567e+06    8.70154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09954e+02   -2.24661e+02   -2.86932e+01    5.89277e-06


DD  step 42689999  vol min/aver 0.718  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       42690000    85380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39482e+04    1.23560e+05    8.27781e+04    7.40607e+03   -2.34377e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56093e+04    7.33353e+05    1.13469e+06   -7.80854e+04   -9.42579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29838e+04   -7.31298e+06    1.50766e+06   -5.80532e+06    8.70334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10931e+02   -2.24026e+02   -4.28594e+01    5.90146e-06


DD  step 42694999  vol min/aver 0.736  load imb.: force  2.6%  pme mesh/force 0.537
           Step           Time
       42695000    85390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37056e+04    1.23547e+05    8.20500e+04    7.40342e+03   -2.33553e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58045e+04    7.31070e+05    1.13809e+06   -7.82398e+04   -9.43817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27744e+04   -7.32533e+06    1.50311e+06   -5.82221e+06    8.70510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09993e+02   -2.24912e+02    1.73694e+01    5.85777e-06


DD  step 42699999  vol min/aver 0.735  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       42700000    85400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33627e+04    1.24193e+05    8.23852e+04    7.55371e+03   -2.32737e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58777e+04    7.33055e+05    1.13578e+06   -7.82195e+04   -9.42625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31097e+04   -7.31242e+06    1.50376e+06   -5.80866e+06    8.70680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10126e+02   -2.24795e+02    2.87437e+01    5.89467e-06


DD  step 42704999  vol min/aver 0.709  load imb.: force  3.4%  pme mesh/force 0.571
           Step           Time
       42705000    85410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40614e+04    1.24005e+05    8.24546e+04    7.30312e+03   -2.34477e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57862e+04    7.33129e+05    1.14290e+06   -7.82164e+04   -9.43856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27840e+04   -7.31780e+06    1.50269e+06   -5.81511e+06    8.70857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09906e+02   -2.24777e+02    5.28973e+01    5.86503e-06


DD  step 42709999  vol min/aver 0.705  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       42710000    85420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40078e+04    1.24753e+05    8.19893e+04    7.41848e+03   -2.32423e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54551e+04    7.33073e+05    1.13113e+06   -7.81581e+04   -9.42621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32927e+04   -7.31649e+06    1.50654e+06   -5.80995e+06    8.71025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10700e+02   -2.24443e+02   -4.33709e+01    5.88960e-06


DD  step 42714999  vol min/aver 0.723  load imb.: force  2.1%  pme mesh/force 0.559
           Step           Time
       42715000    85430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33758e+04    1.23625e+05    8.29431e+04    7.39922e+03   -2.33059e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59902e+04    7.31720e+05    1.13230e+06   -7.81556e+04   -9.42183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31544e+04   -7.31278e+06    1.49780e+06   -5.81499e+06    8.71194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08896e+02   -2.24428e+02    2.97435e+00    5.83084e-06


DD  step 42719999  vol min/aver 0.724  load imb.: force  3.8%  pme mesh/force 0.571
           Step           Time
       42720000    85440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35922e+04    1.23632e+05    8.20263e+04    7.45121e+03   -2.31315e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57644e+04    7.33059e+05    1.13818e+06   -7.82043e+04   -9.43039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29010e+04   -7.31512e+06    1.50384e+06   -5.81128e+06    8.71360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10143e+02   -2.24708e+02    5.65111e+01    5.80057e-06


DD  step 42724999  vol min/aver 0.728  load imb.: force  3.3%  pme mesh/force 0.569
           Step           Time
       42725000    85450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36357e+04    1.23193e+05    8.24472e+04    7.23844e+03   -2.34337e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57655e+04    7.32531e+05    1.13840e+06   -7.81718e+04   -9.43312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31776e+04   -7.31833e+06    1.50481e+06   -5.81352e+06    8.71529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.24521e+02   -2.34436e+00    5.88591e-06


DD  step 42729999  vol min/aver 0.728  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       42730000    85460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39251e+04    1.22877e+05    8.25341e+04    7.60305e+03   -2.34584e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58245e+04    7.31993e+05    1.13363e+06   -7.81367e+04   -9.42479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32539e+04   -7.31474e+06    1.50495e+06   -5.80979e+06    8.71697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10372e+02   -2.24320e+02   -2.71828e+01    5.85779e-06


DD  step 42734999  vol min/aver 0.718  load imb.: force  3.6%  pme mesh/force 0.572
           Step           Time
       42735000    85470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35660e+04    1.24372e+05    8.24097e+04    7.48007e+03   -2.35880e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56061e+04    7.31757e+05    1.13684e+06   -7.81871e+04   -9.42869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29827e+04   -7.31545e+06    1.50622e+06   -5.80923e+06    8.71876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10633e+02   -2.24609e+02   -6.19170e+00    5.87809e-06


DD  step 42739999  vol min/aver 0.734  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       42740000    85480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34044e+04    1.23584e+05    8.21471e+04    7.10887e+03   -2.32232e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56230e+04    7.32982e+05    1.13467e+06   -7.81134e+04   -9.42875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31984e+04   -7.31737e+06    1.50594e+06   -5.81143e+06    8.72031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10575e+02   -2.24187e+02   -1.59741e+01    5.88834e-06


DD  step 42744999  vol min/aver 0.713  load imb.: force  3.2%  pme mesh/force 0.551
           Step           Time
       42745000    85490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31622e+04    1.23863e+05    8.25365e+04    7.77874e+03   -2.34880e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59570e+04    7.32608e+05    1.13436e+06   -7.81118e+04   -9.42883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31773e+04   -7.31699e+06    1.50322e+06   -5.81376e+06    8.72200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10016e+02   -2.24177e+02   -2.28320e+01    5.91509e-06


DD  step 42749999  vol min/aver 0.720  load imb.: force  4.0%  pme mesh/force 0.568
           Step           Time
       42750000    85500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37852e+04    1.23923e+05    8.22686e+04    7.30107e+03   -2.29926e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55283e+04    7.32567e+05    1.13688e+06   -7.81283e+04   -9.42833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26167e+04   -7.31458e+06    1.50275e+06   -5.81183e+06    8.72378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09918e+02   -2.24272e+02   -5.63098e+00    5.91047e-06


DD  step 42754999  vol min/aver 0.729  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       42755000    85510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31995e+04    1.23324e+05    8.20028e+04    7.15276e+03   -2.33048e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59285e+04    7.33434e+05    1.13862e+06   -7.81448e+04   -9.43511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29292e+04   -7.31997e+06    1.49812e+06   -5.82185e+06    8.72533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08963e+02   -2.24367e+02    3.86515e+01    5.91789e-06


DD  step 42759999  vol min/aver 0.727  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       42760000    85520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38809e+04    1.23621e+05    8.25714e+04    7.46683e+03   -2.31638e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56830e+04    7.33729e+05    1.13051e+06   -7.82288e+04   -9.42544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27691e+04   -7.31660e+06    1.50826e+06   -5.80835e+06    8.72709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11054e+02   -2.24849e+02   -5.08520e+01    5.85413e-06


DD  step 42764999  vol min/aver 0.739  load imb.: force  3.2%  pme mesh/force 0.543
           Step           Time
       42765000    85530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33883e+04    1.23299e+05    8.28681e+04    7.47185e+03   -2.32358e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57318e+04    7.33752e+05    1.13402e+06   -7.82342e+04   -9.42870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29085e+04   -7.31673e+06    1.50290e+06   -5.81384e+06    8.72875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09948e+02   -2.24879e+02   -3.33397e+00    5.90277e-06


DD  step 42769999  vol min/aver 0.720  load imb.: force  3.3%  pme mesh/force 0.556
           Step           Time
       42770000    85540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34003e+04    1.22640e+05    8.21936e+04    7.33212e+03   -2.31844e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56117e+04    7.33390e+05    1.13810e+06   -7.82111e+04   -9.43514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30186e+04   -7.32085e+06    1.50191e+06   -5.81894e+06    8.73037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09745e+02   -2.24747e+02   -2.57856e+01    5.92296e-06


DD  step 42774999  vol min/aver 0.731  load imb.: force  3.4%  pme mesh/force 0.577
           Step           Time
       42775000    85550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35755e+04    1.23156e+05    8.23947e+04    7.55248e+03   -2.31842e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55344e+04    7.32789e+05    1.13686e+06   -7.81596e+04   -9.43008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29033e+04   -7.31666e+06    1.50611e+06   -5.81054e+06    8.73206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10612e+02   -2.24451e+02   -2.91570e+01    5.94400e-06


DD  step 42779999  vol min/aver 0.729  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       42780000    85560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32796e+04    1.24048e+05    8.21857e+04    7.53160e+03   -2.30605e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57137e+04    7.33337e+05    1.13853e+06   -7.82404e+04   -9.43247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25384e+04   -7.31661e+06    1.50265e+06   -5.81395e+06    8.73381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09898e+02   -2.24915e+02    3.79240e+01    5.91245e-06

Writing checkpoint, step 42782350 at Tue Jan 17 03:17:32 2023



DD  step 42784999  vol min/aver 0.740  load imb.: force  4.6%  pme mesh/force 0.581
           Step           Time
       42785000    85570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38929e+04    1.22887e+05    8.21990e+04    7.39082e+03   -2.33493e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57645e+04    7.33154e+05    1.13721e+06   -7.81807e+04   -9.43200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26455e+04   -7.31838e+06    1.50763e+06   -5.81075e+06    8.73540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10925e+02   -2.24572e+02    2.75931e+00    5.94274e-06


DD  step 42789999  vol min/aver 0.726  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       42790000    85580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28420e+04    1.23689e+05    8.23784e+04    7.27662e+03   -2.33273e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58234e+04    7.34038e+05    1.13742e+06   -7.81675e+04   -9.43328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30892e+04   -7.31821e+06    1.50361e+06   -5.81460e+06    8.73710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10095e+02   -2.24497e+02    1.54877e-01    5.88072e-06


DD  step 42794999  vol min/aver 0.717  load imb.: force  3.5%  pme mesh/force 0.574
           Step           Time
       42795000    85590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30557e+04    1.23565e+05    8.24506e+04    7.55604e+03   -2.35468e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58844e+04    7.32746e+05    1.13425e+06   -7.81780e+04   -9.43012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30456e+04   -7.31929e+06    1.50417e+06   -5.81512e+06    8.73880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10212e+02   -2.24557e+02    1.42513e+01    5.86865e-06


DD  step 42799999  vol min/aver 0.742  load imb.: force  1.9%  pme mesh/force 0.555
           Step           Time
       42800000    85600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36543e+04    1.23261e+05    8.20571e+04    7.44476e+03   -2.32604e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57479e+04    7.32001e+05    1.13813e+06   -7.81647e+04   -9.43125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29571e+04   -7.31742e+06    1.50577e+06   -5.81164e+06    8.74047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10542e+02   -2.24481e+02   -2.51009e+01    5.91034e-06


DD  step 42804999  vol min/aver 0.719  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       42805000    85610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32790e+04    1.23782e+05    8.24307e+04    7.47894e+03   -2.33220e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56593e+04    7.33044e+05    1.13479e+06   -7.81772e+04   -9.42812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27561e+04   -7.31640e+06    1.50483e+06   -5.81156e+06    8.74219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10348e+02   -2.24552e+02   -4.62335e+00    5.98303e-06


DD  step 42809999  vol min/aver 0.733  load imb.: force  3.3%  pme mesh/force 0.579
           Step           Time
       42810000    85620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30162e+04    1.23804e+05    8.28319e+04    7.44549e+03   -2.34298e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54888e+04    7.33503e+05    1.13540e+06   -7.81800e+04   -9.43385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30254e+04   -7.32095e+06    1.50086e+06   -5.82009e+06    8.74399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09529e+02   -2.24568e+02   -1.92409e+00    5.93438e-06


DD  step 42814999  vol min/aver 0.732  load imb.: force  2.3%  pme mesh/force 0.545
           Step           Time
       42815000    85630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34863e+04    1.22835e+05    8.23074e+04    7.53246e+03   -2.32804e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51461e+04    7.33028e+05    1.14200e+06   -7.81770e+04   -9.44193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27690e+04   -7.32428e+06    1.50136e+06   -5.82291e+06    8.74560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09633e+02   -2.24551e+02    1.15994e+01    5.85359e-06


DD  step 42819999  vol min/aver 0.723  load imb.: force  3.5%  pme mesh/force 0.575
           Step           Time
       42820000    85640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27302e+04    1.24110e+05    8.22433e+04    7.43041e+03   -2.33349e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54986e+04    7.33889e+05    1.13669e+06   -7.81718e+04   -9.43212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28846e+04   -7.31816e+06    1.50316e+06   -5.81499e+06    8.74731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10004e+02   -2.24522e+02    1.40190e+01    5.90504e-06


DD  step 42824999  vol min/aver 0.749  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       42825000    85650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31231e+04    1.22969e+05    8.19380e+04    7.57462e+03   -2.34394e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54465e+04    7.33066e+05    1.13374e+06   -7.82532e+04   -9.42741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30509e+04   -7.31820e+06    1.49739e+06   -5.82080e+06    8.74899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08814e+02   -2.24988e+02   -4.19707e+00    5.88234e-06


DD  step 42829999  vol min/aver 0.707  load imb.: force  2.6%  pme mesh/force 0.548
           Step           Time
       42830000    85660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38898e+04    1.22966e+05    8.26033e+04    7.47795e+03   -2.35433e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57411e+04    7.33818e+05    1.13909e+06   -7.81791e+04   -9.43426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29527e+04   -7.31745e+06    1.50255e+06   -5.81490e+06    8.75072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09876e+02   -2.24563e+02    8.23335e+00    5.94537e-06


DD  step 42834999  vol min/aver 0.724  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       42835000    85670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31385e+04    1.23636e+05    8.22933e+04    7.31309e+03   -2.33877e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59929e+04    7.33776e+05    1.13900e+06   -7.82104e+04   -9.43609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35487e+04   -7.31898e+06    1.50315e+06   -5.81584e+06    8.75244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10000e+02   -2.24743e+02    2.88965e+01    5.91790e-06


DD  step 42839999  vol min/aver 0.716  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       42840000    85680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32796e+04    1.22916e+05    8.31719e+04    7.14934e+03   -2.37314e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56226e+04    7.35198e+05    1.13209e+06   -7.81718e+04   -9.42598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28810e+04   -7.31558e+06    1.50333e+06   -5.81225e+06    8.75401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10038e+02   -2.24521e+02   -1.31056e+01    5.91829e-06


DD  step 42844999  vol min/aver 0.722  load imb.: force  3.3%  pme mesh/force 0.568
           Step           Time
       42845000    85690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39092e+04    1.23418e+05    8.22285e+04    7.53450e+03   -2.34280e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51512e+04    7.34144e+05    1.13758e+06   -7.81965e+04   -9.43263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32813e+04   -7.31701e+06    1.50004e+06   -5.81697e+06    8.75575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09358e+02   -2.24663e+02   -3.22452e+01    5.88026e-06


DD  step 42849999  vol min/aver 0.726  load imb.: force  5.3%  pme mesh/force 0.584
           Step           Time
       42850000    85700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33300e+04    1.23116e+05    8.26708e+04    7.41465e+03   -2.36803e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58696e+04    7.34205e+05    1.13601e+06   -7.81960e+04   -9.42731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33495e+04   -7.31322e+06    1.50296e+06   -5.81026e+06    8.75740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09961e+02   -2.24660e+02   -3.92891e+00    5.89763e-06


DD  step 42854999  vol min/aver 0.736  load imb.: force  2.6%  pme mesh/force 0.548
           Step           Time
       42855000    85710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35152e+04    1.22760e+05    8.24951e+04    7.28772e+03   -2.31893e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56904e+04    7.35233e+05    1.13089e+06   -7.82337e+04   -9.42531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26757e+04   -7.31619e+06    1.50477e+06   -5.81142e+06    8.75908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10336e+02   -2.24877e+02   -1.37105e+01    5.95066e-06


DD  step 42859999  vol min/aver 0.733  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       42860000    85720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38538e+04    1.22990e+05    8.27551e+04    7.36904e+03   -2.32738e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55058e+04    7.32958e+05    1.13473e+06   -7.81574e+04   -9.42862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35999e+04   -7.31629e+06    1.50457e+06   -5.81172e+06    8.76085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10294e+02   -2.24439e+02   -2.06245e+01    5.93935e-06


DD  step 42864999  vol min/aver 0.719  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       42865000    85730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30937e+04    1.22621e+05    8.30698e+04    7.57680e+03   -2.36048e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59048e+04    7.34684e+05    1.13706e+06   -7.81669e+04   -9.43092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35041e+04   -7.31518e+06    1.50556e+06   -5.80962e+06    8.76248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10499e+02   -2.24493e+02    4.00985e+01    5.90686e-06


DD  step 42869999  vol min/aver 0.720  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       42870000    85740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33706e+04    1.23166e+05    8.28491e+04    7.54854e+03   -2.36345e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54538e+04    7.35464e+05    1.13737e+06   -7.81565e+04   -9.43752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32402e+04   -7.32085e+06    1.50777e+06   -5.81308e+06    8.76410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10954e+02   -2.24434e+02   -8.04443e-01    5.92910e-06


DD  step 42874999  vol min/aver 0.716  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       42875000    85750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34729e+04    1.23240e+05    8.27162e+04    7.31617e+03   -2.36553e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55380e+04    7.33323e+05    1.13747e+06   -7.82160e+04   -9.43139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29478e+04   -7.31724e+06    1.49972e+06   -5.81752e+06    8.76594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09293e+02   -2.24775e+02    5.18280e-01    5.86205e-06


DD  step 42879999  vol min/aver 0.722  load imb.: force  2.0%  pme mesh/force 0.555
           Step           Time
       42880000    85760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39022e+04    1.23246e+05    8.23258e+04    7.43004e+03   -2.31973e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54002e+04    7.32654e+05    1.13322e+06   -7.82061e+04   -9.42938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29338e+04   -7.31967e+06    1.49856e+06   -5.82111e+06    8.76755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09054e+02   -2.24718e+02   -3.51993e+01    5.89442e-06


DD  step 42884999  vol min/aver 0.719  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       42885000    85770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35024e+04    1.22903e+05    8.21483e+04    7.47775e+03   -2.31852e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57483e+04    7.35185e+05    1.13971e+06   -7.82633e+04   -9.43610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32535e+04   -7.31763e+06    1.50504e+06   -5.81259e+06    8.76921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10390e+02   -2.25047e+02    5.19634e+01    5.88387e-06


DD  step 42889999  vol min/aver 0.717  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       42890000    85780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26354e+04    1.23273e+05    8.20470e+04    7.18754e+03   -2.34124e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59779e+04    7.33220e+05    1.13661e+06   -7.82464e+04   -9.43047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30043e+04   -7.31817e+06    1.50545e+06   -5.81272e+06    8.77096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10476e+02   -2.24950e+02    3.26559e+01    5.85330e-06


DD  step 42894999  vol min/aver 0.733  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       42895000    85790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40664e+04    1.23093e+05    8.21036e+04    7.26120e+03   -2.32630e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53886e+04    7.32130e+05    1.13982e+06   -7.81877e+04   -9.43741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31314e+04   -7.32186e+06    1.50655e+06   -5.81531e+06    8.77271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10703e+02   -2.24612e+02   -1.43163e+01    5.91713e-06


DD  step 42899999  vol min/aver 0.710  load imb.: force  3.1%  pme mesh/force 0.575
           Step           Time
       42900000    85800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35040e+04    1.23445e+05    8.25508e+04    7.45666e+03   -2.36841e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57336e+04    7.33079e+05    1.13531e+06   -7.80898e+04   -9.42693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30367e+04   -7.31459e+06    1.50353e+06   -5.81106e+06    8.77437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10080e+02   -2.24051e+02   -3.39166e+00    5.85223e-06


DD  step 42904999  vol min/aver 0.723  load imb.: force  1.9%  pme mesh/force 0.553
           Step           Time
       42905000    85810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36252e+04    1.22870e+05    8.25825e+04    7.43366e+03   -2.32367e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57237e+04    7.32925e+05    1.13883e+06   -7.81601e+04   -9.43311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29176e+04   -7.31760e+06    1.50424e+06   -5.81336e+06    8.77611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10225e+02   -2.24454e+02    1.20818e+01    5.83601e-06


DD  step 42909999  vol min/aver 0.708  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       42910000    85820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32993e+04    1.22367e+05    8.20307e+04    7.33532e+03   -2.32249e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56969e+04    7.33093e+05    1.14077e+06   -7.81740e+04   -9.43652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30951e+04   -7.32022e+06    1.49847e+06   -5.82175e+06    8.77779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09036e+02   -2.24534e+02    3.42370e+01    5.89744e-06


DD  step 42914999  vol min/aver 0.716  load imb.: force  2.8%  pme mesh/force 0.552
           Step           Time
       42915000    85830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38665e+04    1.23277e+05    8.23467e+04    7.39955e+03   -2.31813e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56810e+04    7.32904e+05    1.14108e+06   -7.81158e+04   -9.43767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30038e+04   -7.31941e+06    1.50361e+06   -5.81580e+06    8.77947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10096e+02   -2.24200e+02    1.87674e+01    5.89848e-06

Writing checkpoint, step 42918300 at Tue Jan 17 03:32:32 2023



DD  step 42919999  vol min/aver 0.729  load imb.: force  3.9%  pme mesh/force 0.577
           Step           Time
       42920000    85840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26285e+04    1.23497e+05    8.23790e+04    7.33670e+03   -2.33697e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55188e+04    7.35777e+05    1.14063e+06   -7.81367e+04   -9.43805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.36995e+04   -7.31809e+06    1.50461e+06   -5.81348e+06    8.78110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10302e+02   -2.24320e+02    6.00103e+01    5.89091e-06


DD  step 42924999  vol min/aver 0.708  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       42925000    85850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37694e+04    1.23723e+05    8.27013e+04    7.39508e+03   -2.34365e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55045e+04    7.33172e+05    1.13195e+06   -7.82159e+04   -9.42300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31959e+04   -7.31324e+06    1.50541e+06   -5.80784e+06    8.78281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10466e+02   -2.24774e+02   -2.49105e+01    5.88169e-06


DD  step 42929999  vol min/aver 0.724  load imb.: force  4.3%  pme mesh/force 0.576
           Step           Time
       42930000    85860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31667e+04    1.23597e+05    8.26330e+04    7.55084e+03   -2.29533e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56050e+04    7.35344e+05    1.13371e+06   -7.81956e+04   -9.42878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31600e+04   -7.31517e+06    1.50449e+06   -5.81068e+06    8.78453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10277e+02   -2.24658e+02   -3.21197e+01    5.85349e-06


DD  step 42934999  vol min/aver 0.731  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       42935000    85870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35515e+04    1.22325e+05    8.23082e+04    7.56349e+03   -2.33228e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57620e+04    7.33169e+05    1.13141e+06   -7.81204e+04   -9.42421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27984e+04   -7.31677e+06    1.50123e+06   -5.81554e+06    8.78622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09604e+02   -2.24227e+02   -7.76686e+01    5.81040e-06


DD  step 42939999  vol min/aver 0.734  load imb.: force  2.4%  pme mesh/force 0.549
           Step           Time
       42940000    85880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32677e+04    1.23886e+05    8.24654e+04    7.24758e+03   -2.32973e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55816e+04    7.33742e+05    1.13549e+06   -7.81824e+04   -9.43104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28573e+04   -7.31798e+06    1.50049e+06   -5.81750e+06    8.78800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09452e+02   -2.24582e+02   -3.17751e+00    5.90818e-06


DD  step 42944999  vol min/aver 0.719  load imb.: force  3.6%  pme mesh/force 0.564
           Step           Time
       42945000    85890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39778e+04    1.22166e+05    8.25190e+04    7.51452e+03   -2.33688e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57211e+04    7.34285e+05    1.14103e+06   -7.81739e+04   -9.43340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28601e+04   -7.31487e+06    1.50550e+06   -5.80937e+06    8.78950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10486e+02   -2.24533e+02    4.21267e+01    5.82395e-06


DD  step 42949999  vol min/aver 0.723  load imb.: force  2.2%  pme mesh/force 0.547
           Step           Time
       42950000    85900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38004e+04    1.22792e+05    8.30251e+04    7.22102e+03   -2.34502e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57496e+04    7.33828e+05    1.14058e+06   -7.80935e+04   -9.43730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32338e+04   -7.31861e+06    1.50499e+06   -5.81362e+06    8.79129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10381e+02   -2.24072e+02    1.59734e+01    5.88466e-06


DD  step 42954999  vol min/aver 0.739  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       42955000    85910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37989e+04    1.23370e+05    8.28089e+04    7.39442e+03   -2.31672e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54858e+04    7.33892e+05    1.13138e+06   -7.81693e+04   -9.42504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27679e+04   -7.31548e+06    1.50656e+06   -5.80892e+06    8.79290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10704e+02   -2.24507e+02   -6.16659e+01    5.87268e-06


DD  step 42959999  vol min/aver 0.746  load imb.: force  2.5%  pme mesh/force 0.543
           Step           Time
       42960000    85920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39335e+04    1.23601e+05    8.21469e+04    7.69640e+03   -2.31584e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54467e+04    7.33496e+05    1.13819e+06   -7.82359e+04   -9.43330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31237e+04   -7.31707e+06    1.50742e+06   -5.80964e+06    8.79466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10882e+02   -2.24889e+02    1.01524e+00    5.89135e-06


DD  step 42964999  vol min/aver 0.716  load imb.: force  3.6%  pme mesh/force 0.563
           Step           Time
       42965000    85930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32825e+04    1.23677e+05    8.25632e+04    7.38029e+03   -2.30549e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58007e+04    7.32904e+05    1.13373e+06   -7.80886e+04   -9.43323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31780e+04   -7.32186e+06    1.50227e+06   -5.81959e+06    8.79646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09819e+02   -2.24044e+02   -6.40834e+01    5.84136e-06


DD  step 42969999  vol min/aver 0.726  load imb.: force  2.5%  pme mesh/force 0.550
           Step           Time
       42970000    85940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33236e+04    1.24202e+05    8.22905e+04    7.45979e+03   -2.30551e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58370e+04    7.34581e+05    1.13325e+06   -7.82190e+04   -9.43033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30921e+04   -7.31757e+06    1.50542e+06   -5.81215e+06    8.79809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10469e+02   -2.24793e+02   -1.30142e+01    5.88453e-06


DD  step 42974999  vol min/aver 0.728  load imb.: force  3.0%  pme mesh/force 0.553
           Step           Time
       42975000    85950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31560e+04    1.22392e+05    8.23730e+04    7.53539e+03   -2.33975e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55635e+04    7.34620e+05    1.13507e+06   -7.82288e+04   -9.43379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29018e+04   -7.32181e+06    1.50382e+06   -5.81799e+06    8.79963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10138e+02   -2.24848e+02   -4.64766e+01    5.88947e-06


DD  step 42979999  vol min/aver 0.730  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       42980000    85960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34844e+04    1.22706e+05    8.29076e+04    7.67806e+03   -2.33093e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56857e+04    7.34325e+05    1.13428e+06   -7.82118e+04   -9.43151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26487e+04   -7.31932e+06    1.50048e+06   -5.81884e+06    8.80138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09450e+02   -2.24751e+02   -2.35488e+01    5.87141e-06


DD  step 42984999  vol min/aver 0.734  load imb.: force  3.2%  pme mesh/force 0.580
           Step           Time
       42985000    85970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33416e+04    1.23214e+05    8.26234e+04    7.20994e+03   -2.33740e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60561e+04    7.33250e+05    1.14165e+06   -7.81932e+04   -9.43675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27693e+04   -7.31820e+06    1.50278e+06   -5.81542e+06    8.80313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09924e+02   -2.24644e+02    7.08229e+01    5.91916e-06


DD  step 42989999  vol min/aver 0.735  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       42990000    85980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37619e+04    1.23398e+05    8.20838e+04    7.57307e+03   -2.31870e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55278e+04    7.33991e+05    1.13494e+06   -7.81837e+04   -9.43086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30509e+04   -7.31790e+06    1.50208e+06   -5.81582e+06    8.80481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09780e+02   -2.24590e+02   -5.74817e+00    5.86915e-06


DD  step 42994999  vol min/aver 0.730  load imb.: force  4.4%  pme mesh/force 0.569
           Step           Time
       42995000    85990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28787e+04    1.23266e+05    8.27137e+04    7.23803e+03   -2.33934e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56974e+04    7.33633e+05    1.13679e+06   -7.82384e+04   -9.43565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32074e+04   -7.32186e+06    1.50003e+06   -5.82182e+06    8.80646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09358e+02   -2.24904e+02    2.04923e+01    5.86120e-06


DD  step 42999999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       43000000    86000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30908e+04    1.24932e+05    8.25018e+04    7.30103e+03   -2.37540e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55060e+04    7.31989e+05    1.13980e+06   -7.82258e+04   -9.43337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33630e+04   -7.31687e+06    1.50136e+06   -5.81551e+06    8.80814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09633e+02   -2.24831e+02    4.88983e+01    5.92876e-06


DD  step 43004999  vol min/aver 0.721  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       43005000    86010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34845e+04    1.23596e+05    8.27237e+04    7.44977e+03   -2.34949e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57856e+04    7.33879e+05    1.13171e+06   -7.79881e+04   -9.42303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32472e+04   -7.31263e+06    1.50505e+06   -5.80758e+06    8.80978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10392e+02   -2.23469e+02   -4.38250e+01    5.90173e-06


DD  step 43009999  vol min/aver 0.724  load imb.: force  2.2%  pme mesh/force 0.546
           Step           Time
       43010000    86020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27254e+04    1.24129e+05    8.28464e+04    7.39775e+03   -2.31578e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59760e+04    7.34006e+05    1.13845e+06   -7.82522e+04   -9.43357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29616e+04   -7.31648e+06    1.50405e+06   -5.81243e+06    8.81159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10186e+02   -2.24983e+02    5.24931e+01    5.89315e-06


DD  step 43014999  vol min/aver 0.718  load imb.: force  3.6%  pme mesh/force 0.572
           Step           Time
       43015000    86030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31315e+04    1.23721e+05    8.27115e+04    7.46982e+03   -2.32648e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57723e+04    7.34082e+05    1.13237e+06   -7.82712e+04   -9.42674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32457e+04   -7.31577e+06    1.50227e+06   -5.81350e+06    8.81324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09820e+02   -2.25092e+02   -2.61948e+01    5.87815e-06


DD  step 43019999  vol min/aver 0.720  load imb.: force  3.6%  pme mesh/force 0.563
           Step           Time
       43020000    86040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31431e+04    1.23061e+05    8.25724e+04    7.37345e+03   -2.34927e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60485e+04    7.34342e+05    1.13527e+06   -7.81916e+04   -9.43153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31352e+04   -7.31826e+06    1.50282e+06   -5.81544e+06    8.81482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09933e+02   -2.24635e+02    8.79387e+00    5.85836e-06


DD  step 43024999  vol min/aver 0.729  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       43025000    86050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29786e+04    1.24584e+05    8.22928e+04    7.39139e+03   -2.31622e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56112e+04    7.33468e+05    1.13379e+06   -7.81556e+04   -9.42452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31008e+04   -7.31262e+06    1.50721e+06   -5.80540e+06    8.81649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10838e+02   -2.24429e+02   -2.22553e+01    5.86991e-06


DD  step 43029999  vol min/aver 0.729  load imb.: force  2.2%  pme mesh/force 0.551
           Step           Time
       43030000    86060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40266e+04    1.23378e+05    8.26048e+04    7.30167e+03   -2.31522e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55786e+04    7.33764e+05    1.13673e+06   -7.81533e+04   -9.43097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29468e+04   -7.31594e+06    1.50291e+06   -5.81303e+06    8.81832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09952e+02   -2.24415e+02   -9.90633e+00    5.88648e-06


DD  step 43034999  vol min/aver 0.743  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       43035000    86070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29406e+04    1.23243e+05    8.23948e+04    7.38523e+03   -2.34233e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60886e+04    7.33950e+05    1.13256e+06   -7.81797e+04   -9.42780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30424e+04   -7.31780e+06    1.49866e+06   -5.81914e+06    8.82000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09075e+02   -2.24567e+02    1.48882e+01    5.86346e-06


DD  step 43039999  vol min/aver 0.729  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       43040000    86080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27878e+04    1.23986e+05    8.26297e+04    7.56648e+03   -2.29443e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56426e+04    7.33226e+05    1.13512e+06   -7.81444e+04   -9.42191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31289e+04   -7.30891e+06    1.50235e+06   -5.80657e+06    8.82157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09835e+02   -2.24364e+02    3.28102e+01    5.83493e-06


DD  step 43044999  vol min/aver 0.726  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       43045000    86090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36753e+04    1.23363e+05    8.28092e+04    7.38288e+03   -2.32193e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58343e+04    7.33364e+05    1.13447e+06   -7.81814e+04   -9.42267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32491e+04   -7.30993e+06    1.50558e+06   -5.80435e+06    8.82326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10503e+02   -2.24576e+02    4.03091e+01    5.84216e-06


DD  step 43049999  vol min/aver 0.726  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       43050000    86100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37164e+04    1.23425e+05    8.19695e+04    7.38851e+03   -2.33188e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58681e+04    7.33286e+05    1.14034e+06   -7.82080e+04   -9.43531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28742e+04   -7.31796e+06    1.50217e+06   -5.81579e+06    8.82503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09799e+02   -2.24729e+02    6.99417e+01    5.89525e-06

Writing checkpoint, step 43054300 at Tue Jan 17 03:47:32 2023



DD  step 43054999  vol min/aver 0.722  load imb.: force  2.4%  pme mesh/force 0.549
           Step           Time
       43055000    86110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35051e+04    1.23846e+05    8.21149e+04    7.54754e+03   -2.33515e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56878e+04    7.32414e+05    1.13730e+06   -7.82360e+04   -9.43059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28096e+04   -7.31695e+06    1.50437e+06   -5.81258e+06    8.82663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10253e+02   -2.24890e+02    4.31392e+01    5.88938e-06


DD  step 43059999  vol min/aver 0.730  load imb.: force  3.2%  pme mesh/force 0.545
           Step           Time
       43060000    86120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34351e+04    1.23317e+05    8.23421e+04    7.29535e+03   -2.32935e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53431e+04    7.32255e+05    1.13425e+06   -7.83062e+04   -9.43224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27517e+04   -7.32284e+06    1.49980e+06   -5.82305e+06    8.82838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09310e+02   -2.25293e+02    5.42735e+00    5.84578e-06


DD  step 43064999  vol min/aver 0.722  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       43065000    86130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33253e+04    1.23211e+05    8.22727e+04    7.63531e+03   -2.32301e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56952e+04    7.33115e+05    1.13848e+06   -7.82455e+04   -9.43475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30018e+04   -7.31949e+06    1.50148e+06   -5.81802e+06    8.82999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09656e+02   -2.24945e+02    1.18295e+01    5.89183e-06


DD  step 43069999  vol min/aver 0.732  load imb.: force  4.2%  pme mesh/force 0.580
           Step           Time
       43070000    86140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33469e+04    1.23274e+05    8.27501e+04    7.44197e+03   -2.33706e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55936e+04    7.32707e+05    1.13184e+06   -7.81827e+04   -9.42542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32208e+04   -7.31681e+06    1.50540e+06   -5.81141e+06    8.83163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10465e+02   -2.24584e+02   -4.51220e+01    5.82562e-06


DD  step 43074999  vol min/aver 0.716  load imb.: force  2.5%  pme mesh/force 0.550
           Step           Time
       43075000    86150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34602e+04    1.23124e+05    8.30217e+04    7.51292e+03   -2.33795e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58423e+04    7.32929e+05    1.13353e+06   -7.82027e+04   -9.42629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33868e+04   -7.31506e+06    1.50441e+06   -5.81065e+06    8.83333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10261e+02   -2.24699e+02   -9.33273e-01    5.93098e-06


DD  step 43079999  vol min/aver 0.721  load imb.: force  3.5%  pme mesh/force 0.559
           Step           Time
       43080000    86160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38086e+04    1.22889e+05    8.25278e+04    7.35546e+03   -2.33123e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54955e+04    7.32567e+05    1.13272e+06   -7.81809e+04   -9.43187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30581e+04   -7.32294e+06    1.50582e+06   -5.81712e+06    8.83501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10551e+02   -2.24574e+02   -3.54993e+01    5.86363e-06


DD  step 43084999  vol min/aver 0.721  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       43085000    86170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32940e+04    1.23453e+05    8.17387e+04    7.32497e+03   -2.30864e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56903e+04    7.33082e+05    1.13467e+06   -7.82275e+04   -9.43022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29161e+04   -7.31936e+06    1.50330e+06   -5.81606e+06    8.83673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10033e+02   -2.24841e+02   -3.50601e-01    5.85879e-06


DD  step 43089999  vol min/aver 0.720  load imb.: force  2.4%  pme mesh/force 0.574
           Step           Time
       43090000    86180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37977e+04    1.24066e+05    8.20799e+04    7.26081e+03   -2.32505e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55220e+04    7.32747e+05    1.13476e+06   -7.82051e+04   -9.43143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30347e+04   -7.31962e+06    1.50209e+06   -5.81752e+06    8.83846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09783e+02   -2.24712e+02   -1.73833e+01    5.88572e-06


DD  step 43094999  vol min/aver 0.718  load imb.: force  3.5%  pme mesh/force 0.559
           Step           Time
       43095000    86190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33401e+04    1.23010e+05    8.18482e+04    7.30577e+03   -2.30966e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56934e+04    7.33058e+05    1.13326e+06   -7.81688e+04   -9.42583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30322e+04   -7.31654e+06    1.50362e+06   -5.81293e+06    8.84012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10097e+02   -2.24504e+02   -2.15418e+01    5.83130e-06


DD  step 43099999  vol min/aver 0.726  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       43100000    86200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40116e+04    1.23236e+05    8.22422e+04    7.65649e+03   -2.31493e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55938e+04    7.31731e+05    1.13547e+06   -7.81786e+04   -9.42602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31101e+04   -7.31430e+06    1.50243e+06   -5.81186e+06    8.84178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09853e+02   -2.24561e+02    2.33981e+00    5.90499e-06


DD  step 43104999  vol min/aver 0.723  load imb.: force  3.3%  pme mesh/force 0.558
           Step           Time
       43105000    86210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35074e+04    1.23388e+05    8.22969e+04    7.46470e+03   -2.30124e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58488e+04    7.33818e+05    1.13634e+06   -7.82744e+04   -9.43430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26237e+04   -7.32030e+06    1.50428e+06   -5.81602e+06    8.84351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10234e+02   -2.25110e+02    1.08197e+01    5.76631e-06


DD  step 43109999  vol min/aver 0.719  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       43110000    86220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26710e+04    1.23069e+05    8.18670e+04    7.32568e+03   -2.35858e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58059e+04    7.32662e+05    1.13750e+06   -7.82838e+04   -9.43663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29061e+04   -7.32469e+06    1.50505e+06   -5.81964e+06    8.84504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10394e+02   -2.25165e+02    3.97316e+01    5.91727e-06


DD  step 43114999  vol min/aver 0.730  load imb.: force  3.6%  pme mesh/force 0.572
           Step           Time
       43115000    86230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36315e+04    1.23881e+05    8.19257e+04    7.35579e+03   -2.32027e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56435e+04    7.32612e+05    1.13757e+06   -7.82430e+04   -9.42830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31209e+04   -7.31400e+06    1.50605e+06   -5.80796e+06    8.84680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10598e+02   -2.24930e+02    2.20009e+01    5.87177e-06


DD  step 43119999  vol min/aver 0.727  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       43120000    86240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35467e+04    1.23192e+05    8.23196e+04    7.49557e+03   -2.32714e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55793e+04    7.32904e+05    1.13985e+06   -7.81909e+04   -9.43860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29531e+04   -7.32222e+06    1.50582e+06   -5.81640e+06    8.84844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10552e+02   -2.24631e+02    3.24102e+01    5.88879e-06


DD  step 43124999  vol min/aver 0.728  load imb.: force  3.4%  pme mesh/force 0.551
           Step           Time
       43125000    86250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35958e+04    1.23072e+05    8.29973e+04    7.29407e+03   -2.34112e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58156e+04    7.33165e+05    1.13982e+06   -7.82065e+04   -9.43409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.22962e+04   -7.31765e+06    1.50372e+06   -5.81393e+06    8.85004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10119e+02   -2.24721e+02    5.71279e+01    5.91447e-06


DD  step 43129999  vol min/aver 0.733  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       43130000    86260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34503e+04    1.23065e+05    8.21008e+04    7.42332e+03   -2.34330e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58927e+04    7.33448e+05    1.13593e+06   -7.81194e+04   -9.43112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29374e+04   -7.31843e+06    1.50413e+06   -5.81430e+06    8.85177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10203e+02   -2.24221e+02   -3.95422e+00    5.85812e-06


DD  step 43134999  vol min/aver 0.727  load imb.: force  2.4%  pme mesh/force 0.542
           Step           Time
       43135000    86270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36089e+04    1.23913e+05    8.25510e+04    7.49581e+03   -2.33988e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55967e+04    7.32394e+05    1.13606e+06   -7.83526e+04   -9.43025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28391e+04   -7.31754e+06    1.50433e+06   -5.81321e+06    8.85343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10245e+02   -2.25560e+02    6.14314e+00    5.93675e-06


DD  step 43139999  vol min/aver 0.724  load imb.: force  3.6%  pme mesh/force 0.582
           Step           Time
       43140000    86280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33893e+04    1.24807e+05    8.22498e+04    7.66673e+03   -2.32573e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56058e+04    7.32863e+05    1.13715e+06   -7.82108e+04   -9.43363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30380e+04   -7.31833e+06    1.50518e+06   -5.81315e+06    8.85510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10420e+02   -2.24745e+02    6.27512e+00    5.93894e-06


DD  step 43144999  vol min/aver 0.713  load imb.: force  3.3%  pme mesh/force 0.571
           Step           Time
       43145000    86290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35838e+04    1.21671e+05    8.19876e+04    7.42209e+03   -2.32979e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57024e+04    7.32500e+05    1.13830e+06   -7.82549e+04   -9.43308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28842e+04   -7.32059e+06    1.50230e+06   -5.81829e+06    8.85677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09825e+02   -2.24998e+02    2.65195e+01    5.87722e-06


DD  step 43149999  vol min/aver 0.726  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       43150000    86300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35029e+04    1.23274e+05    8.26185e+04    7.41608e+03   -2.33324e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59070e+04    7.31865e+05    1.13495e+06   -7.82296e+04   -9.42892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29366e+04   -7.31800e+06    1.50286e+06   -5.81514e+06    8.85856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09941e+02   -2.24853e+02    2.38000e+01    5.84856e-06


DD  step 43154999  vol min/aver 0.714  load imb.: force  2.4%  pme mesh/force 0.550
           Step           Time
       43155000    86310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27175e+04    1.23303e+05    8.19809e+04    7.50394e+03   -2.35271e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60358e+04    7.33461e+05    1.13290e+06   -7.81807e+04   -9.42554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31396e+04   -7.31621e+06    1.50661e+06   -5.80960e+06    8.86011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10714e+02   -2.24572e+02   -2.34394e+01    5.88731e-06


DD  step 43159999  vol min/aver 0.718  load imb.: force  2.1%  pme mesh/force 0.557
           Step           Time
       43160000    86320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37160e+04    1.23358e+05    8.24377e+04    7.31216e+03   -2.32862e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55863e+04    7.31878e+05    1.13185e+06   -7.82108e+04   -9.42350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28213e+04   -7.31604e+06    1.50106e+06   -5.81498e+06    8.86184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09570e+02   -2.24745e+02   -1.79476e+01    5.90102e-06


DD  step 43164999  vol min/aver 0.720  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       43165000    86330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34002e+04    1.23624e+05    8.23134e+04    7.39383e+03   -2.29212e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56315e+04    7.34256e+05    1.13387e+06   -7.82394e+04   -9.42724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30925e+04   -7.31482e+06    1.49891e+06   -5.81591e+06    8.86367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09127e+02   -2.24910e+02    1.80688e+01    5.90336e-06


DD  step 43169999  vol min/aver 0.727  load imb.: force  3.0%  pme mesh/force 0.552
           Step           Time
       43170000    86340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33245e+04    1.22818e+05    8.21365e+04    7.44414e+03   -2.33810e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55505e+04    7.34234e+05    1.13932e+06   -7.82672e+04   -9.43061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29367e+04   -7.31449e+06    1.50009e+06   -5.81441e+06    8.86531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09369e+02   -2.25069e+02    2.75856e+01    5.84632e-06


DD  step 43174999  vol min/aver 0.722  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       43175000    86350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33096e+04    1.22734e+05    8.20716e+04    7.37843e+03   -2.33466e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58653e+04    7.34891e+05    1.13431e+06   -7.82376e+04   -9.43111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26920e+04   -7.31945e+06    1.50202e+06   -5.81743e+06    8.86704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09768e+02   -2.24899e+02    1.86014e+01    5.88875e-06


DD  step 43179999  vol min/aver 0.721  load imb.: force  2.5%  pme mesh/force 0.549
           Step           Time
       43180000    86360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33270e+04    1.23478e+05    8.19831e+04    7.34747e+03   -2.36411e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56989e+04    7.34226e+05    1.14116e+06   -7.83124e+04   -9.43739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31708e+04   -7.31895e+06    1.50473e+06   -5.81422e+06    8.86867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10327e+02   -2.25329e+02    1.04122e+02    5.86491e-06


DD  step 43184999  vol min/aver 0.712  load imb.: force  2.3%  pme mesh/force 0.539
           Step           Time
       43185000    86370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32000e+04    1.24296e+05    8.23278e+04    7.32019e+03   -2.32668e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56772e+04    7.31856e+05    1.13544e+06   -7.81379e+04   -9.42694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30326e+04   -7.31520e+06    1.50511e+06   -5.81009e+06    8.87042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10404e+02   -2.24327e+02   -2.66297e+01    5.90296e-06


DD  step 43189999  vol min/aver 0.723  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       43190000    86380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34474e+04    1.23940e+05    8.17063e+04    7.35531e+03   -2.31061e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55678e+04    7.33508e+05    1.13961e+06   -7.82562e+04   -9.43648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30972e+04   -7.31961e+06    1.50048e+06   -5.81913e+06    8.87216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09451e+02   -2.25006e+02    3.06036e+01    5.87157e-06

Writing checkpoint, step 43190250 at Tue Jan 17 04:02:32 2023



DD  step 43194999  vol min/aver 0.720  load imb.: force  3.1%  pme mesh/force 0.551
           Step           Time
       43195000    86390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35291e+04    1.22902e+05    8.21442e+04    7.03418e+03   -2.34822e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57563e+04    7.34049e+05    1.13709e+06   -7.81434e+04   -9.43323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30853e+04   -7.31926e+06    1.50563e+06   -5.81363e+06    8.87381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10513e+02   -2.24359e+02    4.24674e+01    5.83906e-06


DD  step 43199999  vol min/aver 0.718  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       43200000    86400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32835e+04    1.23638e+05    8.21536e+04    7.40529e+03   -2.33221e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58707e+04    7.32963e+05    1.13765e+06   -7.81678e+04   -9.43366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28745e+04   -7.31931e+06    1.50048e+06   -5.81883e+06    8.87548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09451e+02   -2.24498e+02    2.39381e+01    5.93331e-06


DD  step 43204999  vol min/aver 0.720  load imb.: force  4.5%  pme mesh/force 0.588
           Step           Time
       43205000    86410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38098e+04    1.24431e+05    8.24261e+04    7.23963e+03   -2.35633e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53513e+04    7.32531e+05    1.13226e+06   -7.82227e+04   -9.42020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28809e+04   -7.31106e+06    1.50710e+06   -5.80397e+06    8.87716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10815e+02   -2.24814e+02    2.54495e+01    5.89666e-06


DD  step 43209999  vol min/aver 0.720  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       43210000    86420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34918e+04    1.23108e+05    8.23033e+04    7.25742e+03   -2.31910e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54914e+04    7.33492e+05    1.13636e+06   -7.81386e+04   -9.43327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29573e+04   -7.32014e+06    1.50392e+06   -5.81622e+06    8.87891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10159e+02   -2.24331e+02   -2.66526e+01    5.83991e-06


DD  step 43214999  vol min/aver 0.724  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       43215000    86430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37563e+04    1.22676e+05    8.20523e+04    7.31031e+03   -2.31852e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54768e+04    7.33365e+05    1.13871e+06   -7.81987e+04   -9.43212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33623e+04   -7.31679e+06    1.50658e+06   -5.81022e+06    8.88047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10707e+02   -2.24676e+02    1.26585e+01    5.94467e-06


DD  step 43219999  vol min/aver 0.721  load imb.: force  2.4%  pme mesh/force 0.546
           Step           Time
       43220000    86440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37663e+04    1.23055e+05    8.25515e+04    7.37216e+03   -2.33705e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55547e+04    7.34368e+05    1.13639e+06   -7.81905e+04   -9.43106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31752e+04   -7.31638e+06    1.50041e+06   -5.81597e+06    8.88230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09436e+02   -2.24629e+02   -4.60311e+01    5.87851e-06


DD  step 43224999  vol min/aver 0.735  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       43225000    86450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38996e+04    1.23094e+05    8.23449e+04    7.50892e+03   -2.33051e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59082e+04    7.33430e+05    1.13629e+06   -7.80760e+04   -9.42913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29144e+04   -7.31512e+06    1.50177e+06   -5.81335e+06    8.88402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09715e+02   -2.23972e+02   -1.21857e+00    5.86672e-06


DD  step 43229999  vol min/aver 0.703  load imb.: force  2.3%  pme mesh/force 0.565
           Step           Time
       43230000    86460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35503e+04    1.24203e+05    8.26775e+04    7.31383e+03   -2.31550e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55601e+04    7.34481e+05    1.13809e+06   -7.82678e+04   -9.43291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33966e+04   -7.31506e+06    1.50681e+06   -5.80825e+06    8.88571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10755e+02   -2.25072e+02    5.21473e+01    5.83639e-06


DD  step 43234999  vol min/aver 0.715  load imb.: force  3.5%  pme mesh/force 0.572
           Step           Time
       43235000    86470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.23423e+04    1.23472e+05    8.18845e+04    7.26143e+03   -2.32982e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60839e+04    7.33566e+05    1.14081e+06   -7.81695e+04   -9.43767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29498e+04   -7.32077e+06    1.50176e+06   -5.81901e+06    8.88728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09714e+02   -2.24508e+02    8.74008e+01    5.85204e-06


DD  step 43239999  vol min/aver 0.712  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       43240000    86480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37049e+04    1.23830e+05    8.26212e+04    7.42741e+03   -2.36271e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58069e+04    7.32669e+05    1.13490e+06   -7.82294e+04   -9.43146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29543e+04   -7.31940e+06    1.50353e+06   -5.81587e+06    8.88904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10080e+02   -2.24852e+02    2.17976e+01    5.82937e-06


DD  step 43244999  vol min/aver 0.721  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       43245000    86490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36052e+04    1.23490e+05    8.25885e+04    7.38507e+03   -2.34664e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56076e+04    7.31765e+05    1.13947e+06   -7.82747e+04   -9.43476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30133e+04   -7.31957e+06    1.50567e+06   -5.81391e+06    8.89065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10520e+02   -2.25112e+02    5.30215e+01    5.85345e-06


DD  step 43249999  vol min/aver 0.731  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       43250000    86500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39664e+04    1.23324e+05    8.20353e+04    7.46762e+03   -2.36681e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58395e+04    7.32121e+05    1.13704e+06   -7.82161e+04   -9.43393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33862e+04   -7.32063e+06    1.50004e+06   -5.82059e+06    8.89232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09360e+02   -2.24776e+02   -7.15193e+00    5.91810e-06


DD  step 43254999  vol min/aver 0.717  load imb.: force  3.3%  pme mesh/force 0.572
           Step           Time
       43255000    86510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35854e+04    1.22761e+05    8.29190e+04    7.38695e+03   -2.34798e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56904e+04    7.33029e+05    1.13594e+06   -7.80780e+04   -9.42966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27106e+04   -7.31720e+06    1.50466e+06   -5.81254e+06    8.89393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10312e+02   -2.23984e+02   -4.60565e+01    5.84303e-06


DD  step 43259999  vol min/aver 0.714  load imb.: force  3.0%  pme mesh/force 0.578
           Step           Time
       43260000    86520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33722e+04    1.23071e+05    8.22384e+04    7.62320e+03   -2.35815e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60028e+04    7.33360e+05    1.13803e+06   -7.81251e+04   -9.43421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33774e+04   -7.31884e+06    1.50146e+06   -5.81738e+06    8.89572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09652e+02   -2.24253e+02    8.88599e+00    5.83817e-06


DD  step 43264999  vol min/aver 0.703  load imb.: force  2.6%  pme mesh/force 0.551
           Step           Time
       43265000    86530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33659e+04    1.23590e+05    8.23827e+04    7.32385e+03   -2.31936e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54348e+04    7.32991e+05    1.13690e+06   -7.81992e+04   -9.42841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30361e+04   -7.31478e+06    1.50250e+06   -5.81228e+06    8.89739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09866e+02   -2.24679e+02    3.70770e+01    5.79076e-06


DD  step 43269999  vol min/aver 0.720  load imb.: force  6.0%  pme mesh/force 0.589
           Step           Time
       43270000    86540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32896e+04    1.23079e+05    8.21996e+04    7.48747e+03   -2.35879e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55628e+04    7.32762e+05    1.13506e+06   -7.81494e+04   -9.42992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26395e+04   -7.31957e+06    1.50213e+06   -5.81745e+06    8.89903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09790e+02   -2.24393e+02   -6.26865e+00    5.83135e-06


DD  step 43274999  vol min/aver 0.720  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       43275000    86550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34138e+04    1.23257e+05    8.26001e+04    7.52458e+03   -2.34543e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56775e+04    7.33233e+05    1.13602e+06   -7.81978e+04   -9.42632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31081e+04   -7.31313e+06    1.50138e+06   -5.81175e+06    8.90071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09636e+02   -2.24670e+02    3.23207e+01    5.87550e-06


DD  step 43279999  vol min/aver 0.715  load imb.: force  3.2%  pme mesh/force 0.565
           Step           Time
       43280000    86560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35096e+04    1.23591e+05    8.25387e+04    7.37985e+03   -2.34897e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55914e+04    7.33195e+05    1.13643e+06   -7.81774e+04   -9.42913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29608e+04   -7.31560e+06    1.50464e+06   -5.81096e+06    8.90245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10308e+02   -2.24553e+02   -2.74858e+01    5.91143e-06


DD  step 43284999  vol min/aver 0.718  load imb.: force  2.7%  pme mesh/force 0.545
           Step           Time
       43285000    86570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34710e+04    1.23049e+05    8.21381e+04    7.42768e+03   -2.33873e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59689e+04    7.33319e+05    1.14003e+06   -7.81985e+04   -9.43759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31486e+04   -7.32062e+06    1.50375e+06   -5.81687e+06    8.90415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10126e+02   -2.24675e+02    3.56310e+01    5.82086e-06


DD  step 43289999  vol min/aver 0.729  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       43290000    86580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41015e+04    1.23202e+05    8.23430e+04    7.26788e+03   -2.34977e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57486e+04    7.33972e+05    1.13752e+06   -7.82631e+04   -9.43223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31094e+04   -7.31673e+06    1.50562e+06   -5.81111e+06    8.90599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10510e+02   -2.25045e+02    4.06181e+01    5.88062e-06


DD  step 43294999  vol min/aver 0.708  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       43295000    86590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38994e+04    1.23811e+05    8.24662e+04    7.29731e+03   -2.32258e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55217e+04    7.33380e+05    1.13438e+06   -7.81284e+04   -9.42469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.36985e+04   -7.31159e+06    1.50316e+06   -5.80844e+06    8.90771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10002e+02   -2.24273e+02   -9.85629e+00    5.82146e-06


DD  step 43299999  vol min/aver 0.703  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       43300000    86600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35795e+04    1.24214e+05    8.24537e+04    7.53535e+03   -2.35266e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54734e+04    7.33522e+05    1.13316e+06   -7.81686e+04   -9.42457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30393e+04   -7.31329e+06    1.50604e+06   -5.80725e+06    8.90930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10597e+02   -2.24503e+02   -4.71849e+01    5.80731e-06


DD  step 43304999  vol min/aver 0.725  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       43305000    86610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34654e+04    1.24240e+05    8.24871e+04    7.43471e+03   -2.33477e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54719e+04    7.33286e+05    1.13978e+06   -7.81051e+04   -9.43397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33337e+04   -7.31592e+06    1.50579e+06   -5.81013e+06    8.91099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10545e+02   -2.24139e+02   -2.84677e+01    5.85069e-06


DD  step 43309999  vol min/aver 0.713  load imb.: force  2.9%  pme mesh/force 0.542
           Step           Time
       43310000    86620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38520e+04    1.23882e+05    8.22654e+04    7.36935e+03   -2.34128e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55075e+04    7.31633e+05    1.13782e+06   -7.82579e+04   -9.43260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28570e+04   -7.31909e+06    1.50488e+06   -5.81421e+06    8.91266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10357e+02   -2.25016e+02    4.10943e+01    5.79713e-06


DD  step 43314999  vol min/aver 0.708  load imb.: force  2.2%  pme mesh/force 0.546
           Step           Time
       43315000    86630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33175e+04    1.22733e+05    8.23635e+04    7.33226e+03   -2.32088e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58787e+04    7.33259e+05    1.13574e+06   -7.82041e+04   -9.42749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32671e+04   -7.31501e+06    1.50425e+06   -5.81076e+06    8.91436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10228e+02   -2.24707e+02    2.54630e+01    5.86883e-06


DD  step 43319999  vol min/aver 0.718  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       43320000    86640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39240e+04    1.23195e+05    8.26020e+04    7.51787e+03   -2.32291e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55714e+04    7.32949e+05    1.13915e+06   -7.82479e+04   -9.43406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28105e+04   -7.31782e+06    1.50439e+06   -5.81343e+06    8.91608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10256e+02   -2.24958e+02    3.86615e+01    5.82207e-06


DD  step 43324999  vol min/aver 0.716  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       43325000    86650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36394e+04    1.24207e+05    8.27117e+04    7.33654e+03   -2.35481e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58501e+04    7.32460e+05    1.13581e+06   -7.81510e+04   -9.42753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31794e+04   -7.31404e+06    1.50374e+06   -5.81030e+06    8.91776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10122e+02   -2.24402e+02    4.16232e+00    5.84148e-06

Writing checkpoint, step 43326300 at Tue Jan 17 04:17:32 2023



DD  step 43329999  vol min/aver 0.717  load imb.: force  3.2%  pme mesh/force 0.557
           Step           Time
       43330000    86660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35881e+04    1.23841e+05    8.23735e+04    7.17613e+03   -2.36301e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57551e+04    7.33612e+05    1.13159e+06   -7.82558e+04   -9.42286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30864e+04   -7.31372e+06    1.50383e+06   -5.80988e+06    8.91942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10141e+02   -2.25003e+02   -6.08286e+00    5.90005e-06


DD  step 43334999  vol min/aver 0.714  load imb.: force  4.3%  pme mesh/force 0.567
           Step           Time
       43335000    86670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33832e+04    1.23052e+05    8.21216e+04    7.29464e+03   -2.31567e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.62000e+04    7.32011e+05    1.13695e+06   -7.82492e+04   -9.42814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33612e+04   -7.31517e+06    1.50610e+06   -5.80907e+06    8.92112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10610e+02   -2.24966e+02    5.61245e+01    5.78555e-06


DD  step 43339999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       43340000    86680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37644e+04    1.22955e+05    8.23790e+04    7.30982e+03   -2.36418e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58274e+04    7.32266e+05    1.14009e+06   -7.81378e+04   -9.42890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31306e+04   -7.31295e+06    1.50518e+06   -5.80777e+06    8.92278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10419e+02   -2.24326e+02    3.51713e+01    5.84886e-06


DD  step 43344999  vol min/aver 0.729  load imb.: force  2.4%  pme mesh/force 0.543
           Step           Time
       43345000    86690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35418e+04    1.22739e+05    8.24957e+04    7.26900e+03   -2.35791e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53758e+04    7.32004e+05    1.13535e+06   -7.82383e+04   -9.42901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26177e+04   -7.31944e+06    1.50566e+06   -5.81378e+06    8.92443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10519e+02   -2.24903e+02   -2.60653e+01    5.86410e-06


DD  step 43349999  vol min/aver 0.719  load imb.: force  2.8%  pme mesh/force 0.552
           Step           Time
       43350000    86700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30104e+04    1.24297e+05    8.23809e+04    7.32888e+03   -2.34908e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57633e+04    7.31398e+05    1.13359e+06   -7.81805e+04   -9.42432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27778e+04   -7.31544e+06    1.50296e+06   -5.81248e+06    8.92617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09962e+02   -2.24571e+02   -2.58678e+01    5.83720e-06


DD  step 43354999  vol min/aver 0.722  load imb.: force  2.6%  pme mesh/force 0.550
           Step           Time
       43355000    86710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30427e+04    1.23419e+05    8.23186e+04    7.18950e+03   -2.31376e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57244e+04    7.32027e+05    1.14072e+06   -7.81677e+04   -9.43705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29900e+04   -7.32092e+06    1.50105e+06   -5.81987e+06    8.92796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09569e+02   -2.24498e+02    3.36643e+01    5.81830e-06


DD  step 43359999  vol min/aver 0.726  load imb.: force  2.5%  pme mesh/force 0.550
           Step           Time
       43360000    86720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37010e+04    1.23301e+05    8.23092e+04    7.18041e+03   -2.35785e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58643e+04    7.32802e+05    1.13706e+06   -7.82996e+04   -9.42785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30980e+04   -7.31441e+06    1.50510e+06   -5.80931e+06    8.92955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10404e+02   -2.25255e+02    6.16329e+01    5.82813e-06


DD  step 43364999  vol min/aver 0.728  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       43365000    86730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37340e+04    1.23533e+05    8.22694e+04    7.19133e+03   -2.32793e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57371e+04    7.33095e+05    1.13797e+06   -7.82216e+04   -9.43043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27815e+04   -7.31562e+06    1.50247e+06   -5.81314e+06    8.93132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09861e+02   -2.24807e+02    1.94233e+01    5.78728e-06


DD  step 43369999  vol min/aver 0.704  load imb.: force  2.8%  pme mesh/force 0.551
           Step           Time
       43370000    86740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34625e+04    1.24083e+05    8.23412e+04    7.42307e+03   -2.35988e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58465e+04    7.33164e+05    1.13838e+06   -7.81438e+04   -9.43105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29660e+04   -7.31512e+06    1.50226e+06   -5.81286e+06    8.93296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09816e+02   -2.24361e+02    3.60060e+01    5.81374e-06


DD  step 43374999  vol min/aver 0.715  load imb.: force  3.0%  pme mesh/force 0.572
           Step           Time
       43375000    86750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38708e+04    1.24140e+05    8.21915e+04    7.40899e+03   -2.33761e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57516e+04    7.31704e+05    1.14129e+06   -7.81568e+04   -9.43048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31366e+04   -7.31252e+06    1.50480e+06   -5.80772e+06    8.93472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10341e+02   -2.24435e+02    4.27513e+01    5.83622e-06


DD  step 43379999  vol min/aver 0.717  load imb.: force  4.0%  pme mesh/force 0.569
           Step           Time
       43380000    86760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33573e+04    1.25252e+05    8.26049e+04    7.40214e+03   -2.32930e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57434e+04    7.31432e+05    1.13036e+06   -7.81579e+04   -9.41631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29328e+04   -7.30868e+06    1.50467e+06   -5.80401e+06    8.93636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10315e+02   -2.24441e+02    8.98705e+00    5.80869e-06


DD  step 43384999  vol min/aver 0.717  load imb.: force  3.2%  pme mesh/force 0.583
           Step           Time
       43385000    86770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34452e+04    1.24499e+05    8.21881e+04    7.45609e+03   -2.34292e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58172e+04    7.32038e+05    1.13650e+06   -7.81671e+04   -9.42472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30075e+04   -7.31137e+06    1.50302e+06   -5.80835e+06    8.93809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09974e+02   -2.24495e+02    2.93225e+01    5.83407e-06


DD  step 43389999  vol min/aver 0.718  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       43390000    86780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33380e+04    1.22419e+05    8.21474e+04    7.58480e+03   -2.30929e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56743e+04    7.32682e+05    1.14010e+06   -7.82332e+04   -9.43293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28527e+04   -7.31746e+06    1.50063e+06   -5.81682e+06    8.93969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09482e+02   -2.24874e+02    4.61395e+01    5.77471e-06


DD  step 43394999  vol min/aver 0.714  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       43395000    86790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33056e+04    1.24068e+05    8.21064e+04    7.68135e+03   -2.30793e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57369e+04    7.32182e+05    1.13152e+06   -7.82550e+04   -9.42330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32685e+04   -7.31477e+06    1.50731e+06   -5.80746e+06    8.94140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10859e+02   -2.24999e+02    5.00043e+00    5.86969e-06


DD  step 43399999  vol min/aver 0.723  load imb.: force  3.2%  pme mesh/force 0.555
           Step           Time
       43400000    86800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33483e+04    1.23480e+05    8.21740e+04    7.53484e+03   -2.32468e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56283e+04    7.33489e+05    1.13554e+06   -7.81760e+04   -9.43156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27997e+04   -7.31899e+06    1.50207e+06   -5.81692e+06    8.94309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09777e+02   -2.24545e+02   -4.03316e+01    5.86685e-06


DD  step 43404999  vol min/aver 0.709  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       43405000    86810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39607e+04    1.23346e+05    8.25167e+04    7.27723e+03   -2.30737e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56896e+04    7.32935e+05    1.13416e+06   -7.82180e+04   -9.42738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26778e+04   -7.31611e+06    1.50587e+06   -5.81024e+06    8.94485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10561e+02   -2.24787e+02   -1.26030e+01    5.80795e-06


DD  step 43409999  vol min/aver 0.719  load imb.: force  3.4%  pme mesh/force 0.551
           Step           Time
       43410000    86820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30323e+04    1.23496e+05    8.25435e+04    7.19448e+03   -2.36467e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59782e+04    7.32649e+05    1.13755e+06   -7.82793e+04   -9.43128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29666e+04   -7.31780e+06    1.50180e+06   -5.81600e+06    8.94652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09722e+02   -2.25139e+02    5.23168e+01    5.76564e-06


DD  step 43414999  vol min/aver 0.711  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       43415000    86830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36794e+04    1.22677e+05    8.21305e+04    7.38220e+03   -2.30520e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56782e+04    7.32940e+05    1.13639e+06   -7.82313e+04   -9.43331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28056e+04   -7.32090e+06    1.50167e+06   -5.81923e+06    8.94818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09696e+02   -2.24863e+02   -7.63583e+00    5.77643e-06


DD  step 43419999  vol min/aver 0.725  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       43420000    86840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40924e+04    1.22817e+05    8.25481e+04    7.37279e+03   -2.34311e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55543e+04    7.32031e+05    1.13363e+06   -7.81777e+04   -9.42570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30387e+04   -7.31622e+06    1.50245e+06   -5.81377e+06    8.94983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09857e+02   -2.24555e+02   -4.95477e+01    5.76649e-06


DD  step 43424999  vol min/aver 0.713  load imb.: force  2.4%  pme mesh/force 0.546
           Step           Time
       43425000    86850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28400e+04    1.22663e+05    8.22722e+04    7.41023e+03   -2.33938e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57708e+04    7.33829e+05    1.13762e+06   -7.82084e+04   -9.43265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26811e+04   -7.31917e+06    1.50327e+06   -5.81590e+06    8.95148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10026e+02   -2.24732e+02    3.96208e+00    5.80319e-06


DD  step 43429999  vol min/aver 0.714  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       43430000    86860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36239e+04    1.24155e+05    8.25440e+04    7.50675e+03   -2.34532e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56135e+04    7.32996e+05    1.13243e+06   -7.82051e+04   -9.42475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31503e+04   -7.31439e+06    1.50728e+06   -5.80711e+06    8.95323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10853e+02   -2.24712e+02   -5.21198e+00    5.84990e-06


DD  step 43434999  vol min/aver 0.724  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       43435000    86870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34476e+04    1.23627e+05    8.27997e+04    7.63142e+03   -2.35468e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56683e+04    7.32403e+05    1.13744e+06   -7.81902e+04   -9.43340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33142e+04   -7.31880e+06    1.49964e+06   -5.81917e+06    8.95503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09276e+02   -2.24627e+02   -2.69717e+00    5.79155e-06


DD  step 43439999  vol min/aver 0.721  load imb.: force  3.3%  pme mesh/force 0.570
           Step           Time
       43440000    86880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29143e+04    1.23257e+05    8.26702e+04    7.44627e+03   -2.31062e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58781e+04    7.32447e+05    1.14062e+06   -7.81782e+04   -9.43770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31298e+04   -7.32062e+06    1.50376e+06   -5.81686e+06    8.95657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10127e+02   -2.24558e+02    5.59181e+01    5.83379e-06


DD  step 43444999  vol min/aver 0.712  load imb.: force  3.7%  pme mesh/force 0.559
           Step           Time
       43445000    86890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35828e+04    1.24007e+05    8.24872e+04    7.13486e+03   -2.33370e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56314e+04    7.33457e+05    1.13579e+06   -7.81872e+04   -9.43096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29664e+04   -7.31742e+06    1.50213e+06   -5.81529e+06    8.95837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09791e+02   -2.24610e+02    9.86131e+00    5.78750e-06


DD  step 43449999  vol min/aver 0.732  load imb.: force  3.2%  pme mesh/force 0.556
           Step           Time
       43450000    86900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35204e+04    1.23421e+05    8.29567e+04    7.44356e+03   -2.35320e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57569e+04    7.33506e+05    1.13703e+06   -7.81914e+04   -9.42905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31305e+04   -7.31401e+06    1.50280e+06   -5.81121e+06    8.96007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09929e+02   -2.24634e+02    1.78053e+01    5.80105e-06


DD  step 43454999  vol min/aver 0.718  load imb.: force  2.7%  pme mesh/force 0.550
           Step           Time
       43455000    86910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33815e+04    1.23332e+05    8.25364e+04    7.54503e+03   -2.33916e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54982e+04    7.33036e+05    1.13665e+06   -7.82282e+04   -9.43176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28645e+04   -7.31854e+06    1.50404e+06   -5.81449e+06    8.96163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10185e+02   -2.24845e+02    8.05048e+00    5.83220e-06


DD  step 43459999  vol min/aver 0.732  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       43460000    86920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42906e+04    1.21901e+05    8.23684e+04    7.37430e+03   -2.30450e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57457e+04    7.31868e+05    1.13777e+06   -7.81752e+04   -9.42852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29896e+04   -7.31543e+06    1.50406e+06   -5.81137e+06    8.96332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10189e+02   -2.24541e+02    1.62289e+00    5.81736e-06

Writing checkpoint, step 43462050 at Tue Jan 17 04:32:32 2023



step 43462300 Turning off dynamic load balancing, because it is degrading performance.
Atom distribution over 192 domains: av 2968 stddev 81 min 2838 max 3196

DD  step 43464999 load imb.: force 17.2%  pme mesh/force 0.651
           Step           Time
       43465000    86930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34138e+04    1.23340e+05    8.22951e+04    7.31785e+03   -2.34021e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57356e+04    7.34269e+05    1.13342e+06   -7.81382e+04   -9.42478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30482e+04   -7.31348e+06    1.50175e+06   -5.81172e+06    8.96509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09713e+02   -2.24329e+02   -1.72663e+01    5.87442e-06


step 43469300 Turning on dynamic load balancing, because the performance loss due to load imbalance is 2.6 %.

DD  step 43469999  vol min/aver 0.714  load imb.: force  4.2%  pme mesh/force 0.581
           Step           Time
       43470000    86940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32720e+04    1.23401e+05    8.21988e+04    7.31126e+03   -2.33533e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58214e+04    7.33655e+05    1.12995e+06   -7.81088e+04   -9.41970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30141e+04   -7.31253e+06    1.50354e+06   -5.80899e+06    8.96669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10082e+02   -2.24160e+02   -6.06049e+01    5.79121e-06


DD  step 43474999  vol min/aver 0.708  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       43475000    86950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31383e+04    1.22099e+05    8.25276e+04    7.11334e+03   -2.33763e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57932e+04    7.34501e+05    1.14036e+06   -7.82457e+04   -9.43874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27134e+04   -7.32211e+06    1.50168e+06   -5.82044e+06    8.96838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09697e+02   -2.24946e+02    4.91347e+01    5.84952e-06


DD  step 43479999  vol min/aver 0.697  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       43480000    86960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38712e+04    1.23010e+05    8.26966e+04    7.38672e+03   -2.36091e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57733e+04    7.32886e+05    1.13227e+06   -7.81791e+04   -9.42467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27612e+04   -7.31581e+06    1.50095e+06   -5.81486e+06    8.97009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09547e+02   -2.24563e+02   -3.61737e+01    5.84864e-06


DD  step 43484999  vol min/aver 0.713  load imb.: force  3.6%  pme mesh/force 0.569
           Step           Time
       43485000    86970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37035e+04    1.23916e+05    8.23410e+04    7.43379e+03   -2.32367e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55208e+04    7.33635e+05    1.13589e+06   -7.80813e+04   -9.42706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33174e+04   -7.31262e+06    1.50390e+06   -5.80872e+06    8.97177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10156e+02   -2.24002e+02    1.66601e+01    5.81314e-06


DD  step 43489999  vol min/aver 0.705  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       43490000    86980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36811e+04    1.23151e+05    8.25061e+04    7.30348e+03   -2.32883e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56892e+04    7.33815e+05    1.13948e+06   -7.83002e+04   -9.43246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28357e+04   -7.31558e+06    1.50062e+06   -5.81496e+06    8.97356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09480e+02   -2.25259e+02    3.56574e+01    5.76107e-06


DD  step 43494999  vol min/aver 0.714  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       43495000    86990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35028e+04    1.22495e+05    8.28805e+04    7.51570e+03   -2.34531e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58414e+04    7.32900e+05    1.12946e+06   -7.83016e+04   -9.42622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28601e+04   -7.32052e+06    1.50790e+06   -5.81262e+06    8.97507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10980e+02   -2.25267e+02   -3.36533e+01    5.84314e-06


DD  step 43499999  vol min/aver 0.714  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       43500000    87000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35376e+04    1.24549e+05    8.25665e+04    7.18942e+03   -2.31532e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55289e+04    7.31670e+05    1.13433e+06   -7.81908e+04   -9.42833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32881e+04   -7.31702e+06    1.50422e+06   -5.81280e+06    8.97685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10222e+02   -2.24631e+02   -5.01378e+01    5.79629e-06


DD  step 43504999  vol min/aver 0.735  load imb.: force  3.8%  pme mesh/force 0.584
           Step           Time
       43505000    87010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38122e+04    1.22194e+05    8.27529e+04    7.35089e+03   -2.32602e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59759e+04    7.33304e+05    1.13364e+06   -7.81244e+04   -9.42681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31019e+04   -7.31607e+06    1.50467e+06   -5.81140e+06    8.97849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10315e+02   -2.24249e+02   -4.23226e+01    5.83047e-06


DD  step 43509999  vol min/aver 0.720  load imb.: force  3.3%  pme mesh/force 0.566
           Step           Time
       43510000    87020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35556e+04    1.23983e+05    8.22248e+04    7.29428e+03   -2.33661e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54476e+04    7.32275e+05    1.13589e+06   -7.81581e+04   -9.43015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34934e+04   -7.31751e+06    1.50391e+06   -5.81360e+06    8.98020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10158e+02   -2.24443e+02   -2.53369e+01    5.82989e-06


DD  step 43514999  vol min/aver 0.725  load imb.: force  3.9%  pme mesh/force 0.581
           Step           Time
       43515000    87030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30816e+04    1.24472e+05    8.24612e+04    7.43587e+03   -2.33152e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58187e+04    7.32960e+05    1.13712e+06   -7.81620e+04   -9.43136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31531e+04   -7.31633e+06    1.50694e+06   -5.80939e+06    8.98190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10783e+02   -2.24465e+02    4.37254e+01    5.86183e-06


DD  step 43519999  vol min/aver 0.728  load imb.: force  3.5%  pme mesh/force 0.572
           Step           Time
       43520000    87040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31332e+04    1.23712e+05    8.28421e+04    7.56712e+03   -2.34041e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56134e+04    7.33122e+05    1.13855e+06   -7.83088e+04   -9.43743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27703e+04   -7.32184e+06    1.50552e+06   -5.81631e+06    8.98353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10490e+02   -2.25308e+02    4.88235e+01    5.82839e-06


DD  step 43524999  vol min/aver 0.722  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       43525000    87050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33565e+04    1.23286e+05    8.26801e+04    7.43503e+03   -2.31515e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56659e+04    7.32249e+05    1.13479e+06   -7.81532e+04   -9.42656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34574e+04   -7.31494e+06    1.50613e+06   -5.80881e+06    8.98519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10616e+02   -2.24415e+02   -1.62728e+01    5.84590e-06


DD  step 43529999  vol min/aver 0.734  load imb.: force  2.3%  pme mesh/force 0.552
           Step           Time
       43530000    87060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39092e+04    1.23152e+05    8.20908e+04    7.37201e+03   -2.33635e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57252e+04    7.32674e+05    1.13520e+06   -7.81366e+04   -9.43077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28118e+04   -7.31933e+06    1.50491e+06   -5.81442e+06    8.98683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10365e+02   -2.24319e+02   -3.88292e+01    5.85395e-06


DD  step 43534999  vol min/aver 0.715  load imb.: force  3.2%  pme mesh/force 0.581
           Step           Time
       43535000    87070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38258e+04    1.23428e+05    8.22971e+04    7.40092e+03   -2.31356e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55667e+04    7.33240e+05    1.14275e+06   -7.81864e+04   -9.43779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32072e+04   -7.31740e+06    1.50635e+06   -5.81105e+06    8.98861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10660e+02   -2.24605e+02    7.22179e+01    5.84923e-06


DD  step 43539999  vol min/aver 0.711  load imb.: force  1.9%  pme mesh/force 0.573
           Step           Time
       43540000    87080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36814e+04    1.22317e+05    8.25739e+04    7.37575e+03   -2.35556e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56351e+04    7.34290e+05    1.13536e+06   -7.81968e+04   -9.42608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28702e+04   -7.31373e+06    1.50569e+06   -5.80804e+06    8.99020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10525e+02   -2.24665e+02   -1.02144e+01    5.84257e-06


DD  step 43544999  vol min/aver 0.699  load imb.: force  3.4%  pme mesh/force 0.567
           Step           Time
       43545000    87090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41024e+04    1.23479e+05    8.29689e+04    7.42571e+03   -2.32610e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55658e+04    7.32540e+05    1.13888e+06   -7.81760e+04   -9.43799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29826e+04   -7.32148e+06    1.50410e+06   -5.81738e+06    8.99199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10197e+02   -2.24546e+02   -2.55701e+01    5.78575e-06


DD  step 43549999  vol min/aver 0.728  load imb.: force  2.7%  pme mesh/force 0.547
           Step           Time
       43550000    87100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39001e+04    1.23567e+05    8.27788e+04    7.51240e+03   -2.33697e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56017e+04    7.32540e+05    1.13413e+06   -7.81887e+04   -9.42564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34912e+04   -7.31368e+06    1.50059e+06   -5.81309e+06    8.99365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09472e+02   -2.24619e+02   -2.14587e+01    5.86765e-06


DD  step 43554999  vol min/aver 0.729  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       43555000    87110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31858e+04    1.22827e+05    8.21672e+04    7.30779e+03   -2.32811e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57209e+04    7.33555e+05    1.14144e+06   -7.82953e+04   -9.43628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31114e+04   -7.31854e+06    1.50251e+06   -5.81604e+06    8.99532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09868e+02   -2.25231e+02    7.91642e+01    5.83311e-06


DD  step 43559999  vol min/aver 0.732  load imb.: force  3.7%  pme mesh/force 0.566
           Step           Time
       43560000    87120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34861e+04    1.22644e+05    8.20500e+04    7.52194e+03   -2.31220e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57308e+04    7.34292e+05    1.13492e+06   -7.81686e+04   -9.42835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30343e+04   -7.31596e+06    1.50037e+06   -5.81559e+06    8.99697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09428e+02   -2.24503e+02   -9.58618e+00    5.87321e-06


DD  step 43564999  vol min/aver 0.707  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       43565000    87130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33554e+04    1.22863e+05    8.21951e+04    7.48779e+03   -2.34640e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58090e+04    7.32960e+05    1.13665e+06   -7.81404e+04   -9.43017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.36622e+04   -7.31679e+06    1.50617e+06   -5.81062e+06    8.99866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10623e+02   -2.24341e+02    1.12544e+01    5.80597e-06


DD  step 43569999  vol min/aver 0.721  load imb.: force  2.4%  pme mesh/force 0.573
           Step           Time
       43570000    87140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35501e+04    1.22775e+05    8.24842e+04    7.64071e+03   -2.35191e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54869e+04    7.32967e+05    1.13747e+06   -7.81790e+04   -9.43099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29743e+04   -7.31734e+06    1.50497e+06   -5.81237e+06    9.00032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10376e+02   -2.24562e+02    1.29060e+00    5.82552e-06


DD  step 43574999  vol min/aver 0.725  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       43575000    87150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33401e+04    1.23532e+05    8.24338e+04    7.51516e+03   -2.33466e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58639e+04    7.33053e+05    1.13702e+06   -7.80698e+04   -9.43064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31868e+04   -7.31611e+06    1.50265e+06   -5.81346e+06    9.00202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09898e+02   -2.23937e+02    1.60522e+01    5.92310e-06


DD  step 43579999  vol min/aver 0.726  load imb.: force  2.2%  pme mesh/force 0.550
           Step           Time
       43580000    87160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38289e+04    1.23125e+05    8.24169e+04    7.42092e+03   -2.33562e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.62384e+04    7.33729e+05    1.13408e+06   -7.82260e+04   -9.42586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28736e+04   -7.31374e+06    1.50092e+06   -5.81281e+06    9.00380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09542e+02   -2.24833e+02    2.57241e+01    5.86583e-06


DD  step 43584999  vol min/aver 0.722  load imb.: force  3.3%  pme mesh/force 0.574
           Step           Time
       43585000    87170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37022e+04    1.23868e+05    8.21786e+04    7.33127e+03   -2.34538e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58142e+04    7.32846e+05    1.13392e+06   -7.81981e+04   -9.42817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30168e+04   -7.31715e+06    1.50516e+06   -5.81199e+06    9.00543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10415e+02   -2.24672e+02   -8.22673e+00    5.82388e-06


DD  step 43589999  vol min/aver 0.723  load imb.: force  3.4%  pme mesh/force 0.568
           Step           Time
       43590000    87180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37746e+04    1.23626e+05    8.27506e+04    7.58658e+03   -2.30880e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57078e+04    7.31216e+05    1.13739e+06   -7.81841e+04   -9.43065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28387e+04   -7.31704e+06    1.50286e+06   -5.81417e+06    9.00713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09942e+02   -2.24592e+02    1.15730e+00    5.79799e-06


DD  step 43594999  vol min/aver 0.708  load imb.: force  2.9%  pme mesh/force 0.541
           Step           Time
       43595000    87190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36863e+04    1.23963e+05    8.22796e+04    7.40389e+03   -2.32727e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58292e+04    7.32348e+05    1.12923e+06   -7.81360e+04   -9.42019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28800e+04   -7.31399e+06    1.50684e+06   -5.80714e+06    9.00881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10763e+02   -2.24316e+02   -5.43163e+01    5.90859e-06

Writing checkpoint, step 43596900 at Tue Jan 17 04:47:32 2023



DD  step 43599999  vol min/aver 0.722  load imb.: force  3.2%  pme mesh/force 0.555
           Step           Time
       43600000    87200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38381e+04    1.22350e+05    8.23114e+04    7.63419e+03   -2.36068e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56265e+04    7.32748e+05    1.13338e+06   -7.81607e+04   -9.42951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33701e+04   -7.32002e+06    1.50406e+06   -5.81596e+06    9.01046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10188e+02   -2.24458e+02   -6.94254e+01    5.86343e-06


DD  step 43604999  vol min/aver 0.706  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       43605000    87210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35739e+04    1.22603e+05    8.20879e+04    7.54599e+03   -2.31347e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56732e+04    7.33078e+05    1.13770e+06   -7.82447e+04   -9.43855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29497e+04   -7.32471e+06    1.50453e+06   -5.82018e+06    9.01217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10285e+02   -2.24940e+02   -2.65778e+00    5.79305e-06


DD  step 43609999  vol min/aver 0.730  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       43610000    87220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31628e+04    1.24566e+05    8.22292e+04    7.51128e+03   -2.31188e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59111e+04    7.33302e+05    1.13546e+06   -7.81717e+04   -9.42630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33634e+04   -7.31208e+06    1.50293e+06   -5.80915e+06    9.01394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09956e+02   -2.24521e+02    1.69328e+01    5.84189e-06


DD  step 43614999  vol min/aver 0.718  load imb.: force  3.4%  pme mesh/force 0.567
           Step           Time
       43615000    87230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42181e+04    1.22393e+05    8.22539e+04    7.23856e+03   -2.31857e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55914e+04    7.33185e+05    1.13128e+06   -7.81997e+04   -9.42477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30438e+04   -7.31695e+06    1.50468e+06   -5.81227e+06    9.01550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10316e+02   -2.24682e+02   -4.54472e+01    5.85143e-06


DD  step 43619999  vol min/aver 0.724  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       43620000    87240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35215e+04    1.22415e+05    8.25200e+04    7.36929e+03   -2.32979e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55185e+04    7.33740e+05    1.13269e+06   -7.81498e+04   -9.42555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30217e+04   -7.31620e+06    1.50184e+06   -5.81436e+06    9.01720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09730e+02   -2.24395e+02   -2.17674e+01    5.84068e-06


DD  step 43624999  vol min/aver 0.707  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       43625000    87250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36205e+04    1.23566e+05    8.24721e+04    7.45359e+03   -2.33247e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54114e+04    7.32718e+05    1.13354e+06   -7.80502e+04   -9.42021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31716e+04   -7.30962e+06    1.50117e+06   -5.80845e+06    9.01897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09593e+02   -2.23824e+02   -2.89487e+01    5.83374e-06


DD  step 43629999  vol min/aver 0.741  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       43630000    87260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38074e+04    1.23439e+05    8.25383e+04    7.60171e+03   -2.32376e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55594e+04    7.32600e+05    1.13626e+06   -7.82143e+04   -9.43343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32889e+04   -7.31979e+06    1.50798e+06   -5.81181e+06    9.02058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10997e+02   -2.24765e+02    1.87504e+01    5.88524e-06


DD  step 43634999  vol min/aver 0.698  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       43635000    87270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38730e+04    1.22839e+05    8.23404e+04    7.63106e+03   -2.33448e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59229e+04    7.32866e+05    1.13530e+06   -7.82262e+04   -9.43192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32845e+04   -7.31943e+06    1.50111e+06   -5.81832e+06    9.02238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09579e+02   -2.24834e+02    9.98018e+00    5.82631e-06


DD  step 43639999  vol min/aver 0.709  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       43640000    87280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35687e+04    1.23352e+05    8.22731e+04    7.31604e+03   -2.32859e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55713e+04    7.33048e+05    1.13312e+06   -7.81340e+04   -9.42139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27612e+04   -7.31180e+06    1.50413e+06   -5.80767e+06    9.02402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10202e+02   -2.24304e+02   -5.12883e+00    5.90380e-06


DD  step 43644999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.576
           Step           Time
       43645000    87290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32189e+04    1.23918e+05    8.20494e+04    7.38707e+03   -2.32869e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57067e+04    7.33648e+05    1.13452e+06   -7.82249e+04   -9.43136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26533e+04   -7.31977e+06    1.50012e+06   -5.81965e+06    9.02573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09376e+02   -2.24826e+02   -2.97845e+01    5.84984e-06


DD  step 43649999  vol min/aver 0.733  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       43650000    87300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37773e+04    1.24143e+05    8.25615e+04    7.47391e+03   -2.35679e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55342e+04    7.32387e+05    1.13630e+06   -7.80985e+04   -9.42895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30004e+04   -7.31544e+06    1.50315e+06   -5.81229e+06    9.02744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10001e+02   -2.24101e+02   -4.07142e+01    5.84694e-06


DD  step 43654999  vol min/aver 0.709  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       43655000    87310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39746e+04    1.23479e+05    8.24409e+04    7.51138e+03   -2.34095e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53669e+04    7.32411e+05    1.13308e+06   -7.82810e+04   -9.42589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30320e+04   -7.31628e+06    1.50432e+06   -5.81196e+06    9.02910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10241e+02   -2.25148e+02   -4.42755e+01    5.83733e-06


DD  step 43659999  vol min/aver 0.729  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       43660000    87320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34597e+04    1.23690e+05    8.23468e+04    7.33217e+03   -2.34492e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55862e+04    7.33654e+05    1.13276e+06   -7.81512e+04   -9.42368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32869e+04   -7.31316e+06    1.50500e+06   -5.80816e+06    9.03076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10383e+02   -2.24403e+02   -1.15577e+01    5.83782e-06


DD  step 43664999  vol min/aver 0.712  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       43665000    87330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32230e+04    1.24378e+05    8.19778e+04    7.24373e+03   -2.34387e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59279e+04    7.33530e+05    1.13381e+06   -7.82429e+04   -9.42502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33954e+04   -7.31321e+06    1.50178e+06   -5.81144e+06    9.03262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09717e+02   -2.24929e+02    4.32484e+01    5.84273e-06


DD  step 43669999  vol min/aver 0.711  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       43670000    87340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34164e+04    1.24324e+05    8.23752e+04    7.34073e+03   -2.33064e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54637e+04    7.33250e+05    1.13763e+06   -7.82724e+04   -9.43296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27803e+04   -7.31796e+06    1.50218e+06   -5.81578e+06    9.03418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09801e+02   -2.25099e+02   -2.03618e+01    5.87965e-06


DD  step 43674999  vol min/aver 0.719  load imb.: force  3.8%  pme mesh/force 0.563
           Step           Time
       43675000    87350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34370e+04    1.23269e+05    8.22698e+04    7.44600e+03   -2.32374e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55369e+04    7.34237e+05    1.13521e+06   -7.82456e+04   -9.43156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29608e+04   -7.31868e+06    1.49891e+06   -5.81977e+06    9.03590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09127e+02   -2.24945e+02    5.69687e-01    5.83316e-06


DD  step 43679999  vol min/aver 0.719  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       43680000    87360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31734e+04    1.22582e+05    8.24780e+04    7.16386e+03   -2.32769e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55076e+04    7.33165e+05    1.13422e+06   -7.81970e+04   -9.42902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28177e+04   -7.31940e+06    1.49932e+06   -5.82008e+06    9.03746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09210e+02   -2.24666e+02   -1.63724e+01    5.79919e-06


DD  step 43684999  vol min/aver 0.735  load imb.: force  3.4%  pme mesh/force 0.572
           Step           Time
       43685000    87370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26365e+04    1.23196e+05    8.20011e+04    7.28455e+03   -2.35429e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52408e+04    7.33594e+05    1.13932e+06   -7.82477e+04   -9.44347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28051e+04   -7.32918e+06    1.50134e+06   -5.82784e+06    9.03917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09628e+02   -2.24957e+02   -1.69494e+01    5.83622e-06


DD  step 43689999  vol min/aver 0.730  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       43690000    87380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29476e+04    1.24125e+05    8.21644e+04    7.39055e+03   -2.31655e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56985e+04    7.32864e+05    1.13531e+06   -7.81816e+04   -9.43203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29475e+04   -7.31993e+06    1.50148e+06   -5.81845e+06    9.04096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09655e+02   -2.24578e+02   -2.86819e+01    5.83022e-06


DD  step 43694999  vol min/aver 0.739  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       43695000    87390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27211e+04    1.23013e+05    8.28978e+04    7.33370e+03   -2.33631e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57541e+04    7.33262e+05    1.13374e+06   -7.81782e+04   -9.42774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25445e+04   -7.31801e+06    1.50292e+06   -5.81509e+06    9.04257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09953e+02   -2.24558e+02    6.82190e-01    5.80202e-06


DD  step 43699999  vol min/aver 0.740  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       43700000    87400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33220e+04    1.22686e+05    8.21961e+04    7.34991e+03   -2.34949e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53324e+04    7.34226e+05    1.13560e+06   -7.82131e+04   -9.43229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31673e+04   -7.32012e+06    1.50209e+06   -5.81803e+06    9.04422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09783e+02   -2.24758e+02   -3.97856e+01    5.82410e-06


DD  step 43704999  vol min/aver 0.736  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       43705000    87410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33480e+04    1.24206e+05    8.27864e+04    7.51929e+03   -2.34805e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55060e+04    7.33268e+05    1.14004e+06   -7.81149e+04   -9.43537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34573e+04   -7.31683e+06    1.50791e+06   -5.80892e+06    9.04593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10982e+02   -2.24195e+02    4.26537e+01    5.81128e-06


DD  step 43709999  vol min/aver 0.737  load imb.: force  4.4%  pme mesh/force 0.590
           Step           Time
       43710000    87420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37514e+04    1.22077e+05    8.21149e+04    7.59292e+03   -2.33702e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53890e+04    7.34220e+05    1.13335e+06   -7.80393e+04   -9.42306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32659e+04   -7.31271e+06    1.50403e+06   -5.80868e+06    9.04759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10182e+02   -2.23762e+02   -4.43664e+01    5.81580e-06


DD  step 43714999  vol min/aver 0.735  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       43715000    87430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35938e+04    1.22187e+05    8.29259e+04    7.38674e+03   -2.35242e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53104e+04    7.34472e+05    1.13506e+06   -7.82112e+04   -9.42997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32467e+04   -7.31752e+06    1.50269e+06   -5.81483e+06    9.04926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09906e+02   -2.24747e+02   -2.56747e+01    5.90022e-06


DD  step 43719999  vol min/aver 0.723  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       43720000    87440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29019e+04    1.21875e+05    8.26636e+04    7.28687e+03   -2.32017e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57893e+04    7.35592e+05    1.13500e+06   -7.82354e+04   -9.43207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28622e+04   -7.31954e+06    1.50194e+06   -5.81761e+06    9.05095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09751e+02   -2.24886e+02    2.64595e+00    5.81014e-06


DD  step 43724999  vol min/aver 0.721  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       43725000    87450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35519e+04    1.23519e+05    8.23233e+04    7.44903e+03   -2.32355e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52894e+04    7.34254e+05    1.13614e+06   -7.82482e+04   -9.43534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31725e+04   -7.32112e+06    1.50107e+06   -5.82004e+06    9.05270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09573e+02   -2.24960e+02   -5.53552e+01    5.81001e-06


DD  step 43729999  vol min/aver 0.728  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       43730000    87460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30022e+04    1.23357e+05    8.26658e+04    7.53976e+03   -2.35883e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54686e+04    7.35030e+05    1.14080e+06   -7.83192e+04   -9.44518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27501e+04   -7.32647e+06    1.50084e+06   -5.82563e+06    9.05444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09524e+02   -2.25368e+02    3.83776e+01    5.76395e-06

Writing checkpoint, step 43733050 at Tue Jan 17 05:02:32 2023



DD  step 43734999  vol min/aver 0.734  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       43735000    87470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31959e+04    1.23531e+05    8.23022e+04    7.43372e+03   -2.32852e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52442e+04    7.32860e+05    1.13555e+06   -7.82291e+04   -9.43100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26960e+04   -7.31969e+06    1.50403e+06   -5.81566e+06    9.05602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10183e+02   -2.24850e+02   -2.88286e+01    5.81894e-06


DD  step 43739999  vol min/aver 0.719  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       43740000    87480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30646e+04    1.24293e+05    8.26942e+04    7.46544e+03   -2.32360e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55358e+04    7.33094e+05    1.13623e+06   -7.82176e+04   -9.42652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26610e+04   -7.31293e+06    1.50368e+06   -5.80925e+06    9.05784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10110e+02   -2.24784e+02    3.43346e+01    5.81421e-06


DD  step 43744999  vol min/aver 0.703  load imb.: force  4.0%  pme mesh/force 0.568
           Step           Time
       43745000    87490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37242e+04    1.23155e+05    8.24426e+04    7.34046e+03   -2.33960e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55156e+04    7.33787e+05    1.13802e+06   -7.82440e+04   -9.43528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30638e+04   -7.31987e+06    1.50167e+06   -5.81820e+06    9.05950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09696e+02   -2.24936e+02    6.31679e+00    5.82161e-06


DD  step 43749999  vol min/aver 0.721  load imb.: force  3.4%  pme mesh/force 0.568
           Step           Time
       43750000    87500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.25541e+04    1.23313e+05    8.21406e+04    7.35595e+03   -2.35692e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60473e+04    7.33204e+05    1.13843e+06   -7.81996e+04   -9.43734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28033e+04   -7.32326e+06    1.50054e+06   -5.82272e+06    9.06115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09463e+02   -2.24681e+02    6.35298e+01    5.84055e-06


DD  step 43754999  vol min/aver 0.721  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       43755000    87510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36392e+04    1.24500e+05    8.25644e+04    7.42313e+03   -2.34204e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55470e+04    7.32656e+05    1.13537e+06   -7.81732e+04   -9.42823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29893e+04   -7.31513e+06    1.50242e+06   -5.81271e+06    9.06296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09849e+02   -2.24530e+02   -1.89391e+01    5.84401e-06


DD  step 43759999  vol min/aver 0.722  load imb.: force  3.1%  pme mesh/force 0.576
           Step           Time
       43760000    87520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36592e+04    1.22843e+05    8.24560e+04    7.51049e+03   -2.33148e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56989e+04    7.32470e+05    1.13626e+06   -7.81398e+04   -9.42665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31004e+04   -7.31411e+06    1.50486e+06   -5.80924e+06    9.06443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10355e+02   -2.24338e+02    1.07849e+01    5.81449e-06


DD  step 43764999  vol min/aver 0.730  load imb.: force  2.3%  pme mesh/force 0.538
           Step           Time
       43765000    87530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38694e+04    1.23379e+05    8.23608e+04    7.50615e+03   -2.34289e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54645e+04    7.33459e+05    1.13891e+06   -7.82004e+04   -9.43087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30672e+04   -7.31449e+06    1.50736e+06   -5.80713e+06    9.06624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10868e+02   -2.24685e+02    2.23184e+00    5.90777e-06


DD  step 43769999  vol min/aver 0.726  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       43770000    87540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31262e+04    1.23691e+05    8.27358e+04    7.46657e+03   -2.34192e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55327e+04    7.32408e+05    1.13671e+06   -7.81750e+04   -9.43143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30553e+04   -7.31830e+06    1.50314e+06   -5.81516e+06    9.06788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09999e+02   -2.24540e+02    2.71606e-02    5.81423e-06


DD  step 43774999  vol min/aver 0.716  load imb.: force  2.3%  pme mesh/force 0.549
           Step           Time
       43775000    87550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27088e+04    1.23448e+05    8.22264e+04    7.37618e+03   -2.32908e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.61503e+04    7.33145e+05    1.13965e+06   -7.81273e+04   -9.42978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34624e+04   -7.31303e+06    1.50428e+06   -5.80875e+06    9.06956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10234e+02   -2.24266e+02    7.35081e+01    5.84564e-06


DD  step 43779999  vol min/aver 0.700  load imb.: force  3.2%  pme mesh/force 0.561
           Step           Time
       43780000    87560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34617e+04    1.22941e+05    8.19860e+04    7.31886e+03   -2.32009e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60950e+04    7.34193e+05    1.13734e+06   -7.81984e+04   -9.43358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30218e+04   -7.31863e+06    1.50288e+06   -5.81574e+06    9.07130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09945e+02   -2.24674e+02    5.64402e+01    5.80921e-06


DD  step 43784999  vol min/aver 0.736  load imb.: force  2.2%  pme mesh/force 0.544
           Step           Time
       43785000    87570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36818e+04    1.23216e+05    8.22009e+04    7.43889e+03   -2.32964e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54728e+04    7.34208e+05    1.13556e+06   -7.81662e+04   -9.42548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32646e+04   -7.31189e+06    1.50091e+06   -5.81098e+06    9.07297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09540e+02   -2.24489e+02    1.60853e+01    5.85771e-06


DD  step 43789999  vol min/aver 0.704  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       43790000    87580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38726e+04    1.22867e+05    8.16593e+04    7.26852e+03   -2.29508e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55966e+04    7.31999e+05    1.13234e+06   -7.81876e+04   -9.42625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29554e+04   -7.31883e+06    1.50121e+06   -5.81762e+06    9.07465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09601e+02   -2.24612e+02   -1.02724e+01    5.85786e-06


DD  step 43794999  vol min/aver 0.729  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       43795000    87590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31488e+04    1.23806e+05    8.24154e+04    7.50621e+03   -2.33221e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57391e+04    7.33180e+05    1.13857e+06   -7.83082e+04   -9.43766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28264e+04   -7.32209e+06    1.50589e+06   -5.81620e+06    9.07634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10566e+02   -2.25304e+02    5.45886e+01    5.85638e-06


DD  step 43799999  vol min/aver 0.718  load imb.: force  3.1%  pme mesh/force 0.553
           Step           Time
       43800000    87600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38085e+04    1.23634e+05    8.25690e+04    7.34378e+03   -2.33990e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57666e+04    7.31991e+05    1.13243e+06   -7.81442e+04   -9.42334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31669e+04   -7.31418e+06    1.50413e+06   -5.81005e+06    9.07803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10203e+02   -2.24363e+02   -4.06643e+01    5.82698e-06


DD  step 43804999  vol min/aver 0.718  load imb.: force  2.5%  pme mesh/force 0.552
           Step           Time
       43805000    87610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.24686e+04    1.23003e+05    8.20029e+04    7.38082e+03   -2.31739e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58699e+04    7.33264e+05    1.13555e+06   -7.81686e+04   -9.43129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30245e+04   -7.32007e+06    1.50190e+06   -5.81817e+06    9.07979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09743e+02   -2.24503e+02    1.77689e-01    5.83680e-06


DD  step 43809999  vol min/aver 0.722  load imb.: force  3.7%  pme mesh/force 0.562
           Step           Time
       43810000    87620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36244e+04    1.23705e+05    8.17995e+04    7.51244e+03   -2.31027e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56337e+04    7.33042e+05    1.13772e+06   -7.82947e+04   -9.42849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30390e+04   -7.31381e+06    1.50357e+06   -5.81024e+06    9.08151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10087e+02   -2.25227e+02    3.85770e+01    5.85783e-06


DD  step 43814999  vol min/aver 0.734  load imb.: force  3.1%  pme mesh/force 0.573
           Step           Time
       43815000    87630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37098e+04    1.23602e+05    8.17989e+04    7.46522e+03   -2.32120e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56362e+04    7.30837e+05    1.14023e+06   -7.82205e+04   -9.43667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26113e+04   -7.32221e+06    1.50521e+06   -5.81700e+06    9.08325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10425e+02   -2.24801e+02   -1.73682e+01    5.84980e-06


DD  step 43819999  vol min/aver 0.725  load imb.: force  2.2%  pme mesh/force 0.544
           Step           Time
       43820000    87640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32764e+04    1.23350e+05    8.19605e+04    7.34626e+03   -2.33397e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59396e+04    7.32739e+05    1.13784e+06   -7.81708e+04   -9.43259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29103e+04   -7.31874e+06    1.50458e+06   -5.81416e+06    9.08493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10295e+02   -2.24516e+02    2.88122e+01    5.90878e-06


DD  step 43824999  vol min/aver 0.725  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       43825000    87650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28465e+04    1.23679e+05    8.21810e+04    7.41040e+03   -2.35184e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59779e+04    7.32135e+05    1.13937e+06   -7.82361e+04   -9.43906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27237e+04   -7.32450e+06    1.50320e+06   -5.82130e+06    9.08653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10012e+02   -2.24891e+02    3.73562e+01    5.82879e-06


DD  step 43829999  vol min/aver 0.728  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       43830000    87660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35884e+04    1.24646e+05    8.23541e+04    7.48684e+03   -2.34013e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56160e+04    7.32699e+05    1.13348e+06   -7.81310e+04   -9.42542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34794e+04   -7.31360e+06    1.50428e+06   -5.80932e+06    9.08839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10235e+02   -2.24287e+02   -2.20313e+01    5.90645e-06


DD  step 43834999  vol min/aver 0.732  load imb.: force  2.8%  pme mesh/force 0.552
           Step           Time
       43835000    87670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32958e+04    1.23471e+05    8.23612e+04    7.55962e+03   -2.36412e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55074e+04    7.32669e+05    1.13858e+06   -7.80945e+04   -9.43391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29387e+04   -7.31926e+06    1.50559e+06   -5.81368e+06    9.09004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10504e+02   -2.24078e+02   -2.48848e+01    5.80046e-06


DD  step 43839999  vol min/aver 0.728  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       43840000    87680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37955e+04    1.22857e+05    8.20881e+04    7.60150e+03   -2.33176e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56884e+04    7.34232e+05    1.13667e+06   -7.82308e+04   -9.43665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32167e+04   -7.32205e+06    1.50260e+06   -5.81945e+06    9.09174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09887e+02   -2.24860e+02   -1.23757e+01    5.88550e-06


DD  step 43844999  vol min/aver 0.722  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       43845000    87690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26974e+04    1.23325e+05    8.24425e+04    7.44588e+03   -2.37424e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56987e+04    7.31875e+05    1.13606e+06   -7.82164e+04   -9.42798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31760e+04   -7.31722e+06    1.50525e+06   -5.81197e+06    9.09326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10434e+02   -2.24777e+02   -1.66638e+01    5.89237e-06


DD  step 43849999  vol min/aver 0.744  load imb.: force  3.2%  pme mesh/force 0.572
           Step           Time
       43850000    87700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35181e+04    1.22631e+05    8.22776e+04    7.25151e+03   -2.32267e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57048e+04    7.32989e+05    1.13603e+06   -7.81979e+04   -9.43218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29622e+04   -7.32024e+06    1.50399e+06   -5.81625e+06    9.09492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10174e+02   -2.24671e+02    1.53495e+01    5.89835e-06


DD  step 43854999  vol min/aver 0.733  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       43855000    87710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41457e+04    1.22568e+05    8.26937e+04    7.48814e+03   -2.32533e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55430e+04    7.32109e+05    1.13676e+06   -7.81918e+04   -9.42791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31778e+04   -7.31487e+06    1.50199e+06   -5.81288e+06    9.09670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09761e+02   -2.24636e+02    3.61069e+00    5.83958e-06


DD  step 43859999  vol min/aver 0.735  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       43860000    87720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33800e+04    1.23333e+05    8.20780e+04    7.40744e+03   -2.31716e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56005e+04    7.31856e+05    1.13776e+06   -7.81764e+04   -9.42802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35540e+04   -7.31440e+06    1.50299e+06   -5.81141e+06    9.09830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09968e+02   -2.24548e+02    1.42752e+01    5.85390e-06


DD  step 43864999  vol min/aver 0.727  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       43865000    87730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32469e+04    1.24389e+05    8.22043e+04    7.28851e+03   -2.30402e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57910e+04    7.32101e+05    1.13668e+06   -7.82276e+04   -9.42589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29413e+04   -7.31251e+06    1.50340e+06   -5.80911e+06    9.10020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10052e+02   -2.24842e+02    4.22951e+01    5.83034e-06

Writing checkpoint, step 43869500 at Tue Jan 17 05:17:32 2023



DD  step 43869999  vol min/aver 0.744  load imb.: force  2.1%  pme mesh/force 0.551
           Step           Time
       43870000    87740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38666e+04    1.22960e+05    8.24613e+04    7.20029e+03   -2.34606e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57033e+04    7.33185e+05    1.13557e+06   -7.81169e+04   -9.42573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35533e+04   -7.31281e+06    1.50246e+06   -5.81034e+06    9.10180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09859e+02   -2.24207e+02   -4.91943e-01    5.86388e-06


DD  step 43874999  vol min/aver 0.729  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       43875000    87750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30800e+04    1.22367e+05    8.24883e+04    7.25792e+03   -2.32167e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56491e+04    7.34407e+05    1.13480e+06   -7.82023e+04   -9.42987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32575e+04   -7.31798e+06    1.50319e+06   -5.81479e+06    9.10346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10008e+02   -2.24697e+02    1.76353e+00    5.84420e-06


DD  step 43879999  vol min/aver 0.717  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       43880000    87760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30163e+04    1.23582e+05    8.21034e+04    7.25042e+03   -2.32248e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57354e+04    7.33098e+05    1.13934e+06   -7.81618e+04   -9.42626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28309e+04   -7.31068e+06    1.50184e+06   -5.80885e+06    9.10521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09730e+02   -2.24464e+02    6.03808e+01    5.86915e-06


DD  step 43884999  vol min/aver 0.721  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       43885000    87770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31305e+04    1.22786e+05    8.21860e+04    7.22993e+03   -2.35802e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56579e+04    7.33729e+05    1.14116e+06   -7.82239e+04   -9.44104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27519e+04   -7.32421e+06    1.50108e+06   -5.82314e+06    9.10683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09573e+02   -2.24820e+02    3.18245e+01    5.72200e-06


DD  step 43889999  vol min/aver 0.718  load imb.: force  2.3%  pme mesh/force 0.551
           Step           Time
       43890000    87780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33657e+04    1.23748e+05    8.20551e+04    7.42593e+03   -2.33601e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56955e+04    7.33322e+05    1.13692e+06   -7.80876e+04   -9.42721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33351e+04   -7.31279e+06    1.49801e+06   -5.81478e+06    9.10854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08941e+02   -2.24038e+02   -1.96230e+01    5.79551e-06


DD  step 43894999  vol min/aver 0.719  load imb.: force  2.3%  pme mesh/force 0.550
           Step           Time
       43895000    87790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34445e+04    1.23255e+05    8.21835e+04    7.43527e+03   -2.34676e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56275e+04    7.33294e+05    1.13986e+06   -7.81893e+04   -9.43505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30615e+04   -7.31854e+06    1.50085e+06   -5.81769e+06    9.11026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09527e+02   -2.24622e+02    3.50545e+01    5.76619e-06


DD  step 43899999  vol min/aver 0.725  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       43900000    87800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39594e+04    1.23836e+05    8.26584e+04    7.26451e+03   -2.33727e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55883e+04    7.33366e+05    1.13659e+06   -7.82370e+04   -9.43178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31837e+04   -7.31695e+06    1.50361e+06   -5.81333e+06    9.11176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10097e+02   -2.24895e+02    3.17751e+01    5.75919e-06


DD  step 43904999  vol min/aver 0.723  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       43905000    87810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36763e+04    1.23042e+05    8.25003e+04    7.33436e+03   -2.35182e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54542e+04    7.33190e+05    1.13631e+06   -7.83157e+04   -9.42890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29325e+04   -7.31629e+06    1.50174e+06   -5.81456e+06    9.11338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09709e+02   -2.25348e+02    3.23826e+01    5.79847e-06


DD  step 43909999  vol min/aver 0.718  load imb.: force  2.4%  pme mesh/force 0.550
           Step           Time
       43910000    87820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33808e+04    1.22408e+05    8.28861e+04    7.30467e+03   -2.33947e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55262e+04    7.33830e+05    1.13496e+06   -7.81536e+04   -9.42820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33466e+04   -7.31611e+06    1.50378e+06   -5.81233e+06    9.11505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10130e+02   -2.24417e+02   -3.27595e+01    5.86385e-06


DD  step 43914999  vol min/aver 0.724  load imb.: force  3.2%  pme mesh/force 0.575
           Step           Time
       43915000    87830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35467e+04    1.23054e+05    8.22101e+04    7.54394e+03   -2.34518e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56890e+04    7.33228e+05    1.13277e+06   -7.81282e+04   -9.42830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29073e+04   -7.31893e+06    1.50693e+06   -5.81200e+06    9.11677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10780e+02   -2.24271e+02   -3.16085e+01    5.84539e-06


DD  step 43919999  vol min/aver 0.731  load imb.: force  2.9%  pme mesh/force 0.551
           Step           Time
       43920000    87840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42211e+04    1.23807e+05    8.26552e+04    7.32736e+03   -2.33601e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55681e+04    7.32658e+05    1.13684e+06   -7.81205e+04   -9.42672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32897e+04   -7.31183e+06    1.50609e+06   -5.80574e+06    9.11845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10608e+02   -2.24227e+02    2.38797e+00    5.80093e-06


DD  step 43924999  vol min/aver 0.732  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       43925000    87850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27879e+04    1.22798e+05    8.24730e+04    7.45095e+03   -2.32763e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56190e+04    7.34438e+05    1.13267e+06   -7.81436e+04   -9.42788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32834e+04   -7.31778e+06    1.50407e+06   -5.81371e+06    9.12005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10190e+02   -2.24359e+02   -1.31978e+01    5.80147e-06


DD  step 43929999  vol min/aver 0.725  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       43930000    87860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37880e+04    1.23271e+05    8.26983e+04    7.43589e+03   -2.31125e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56932e+04    7.33580e+05    1.13435e+06   -7.82186e+04   -9.43015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32034e+04   -7.31746e+06    1.50284e+06   -5.81462e+06    9.12179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09937e+02   -2.24790e+02   -7.93958e+00    5.89106e-06


DD  step 43934999  vol min/aver 0.725  load imb.: force  3.2%  pme mesh/force 0.563
           Step           Time
       43935000    87870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32227e+04    1.23965e+05    8.22263e+04    7.34005e+03   -2.32919e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56515e+04    7.32757e+05    1.13674e+06   -7.82870e+04   -9.42989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31529e+04   -7.31642e+06    1.50565e+06   -5.81077e+06    9.12347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10517e+02   -2.25183e+02    5.29600e+01    5.84352e-06


DD  step 43939999  vol min/aver 0.717  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       43940000    87880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36313e+04    1.23004e+05    8.23991e+04    7.30534e+03   -2.31331e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57631e+04    7.34220e+05    1.13186e+06   -7.81268e+04   -9.42910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33074e+04   -7.31887e+06    1.50375e+06   -5.81512e+06    9.12510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10124e+02   -2.24263e+02   -7.08814e+01    5.81557e-06


DD  step 43944999  vol min/aver 0.731  load imb.: force  3.3%  pme mesh/force 0.572
           Step           Time
       43945000    87890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32649e+04    1.22597e+05    8.25324e+04    7.55145e+03   -2.34167e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56461e+04    7.32809e+05    1.13547e+06   -7.81538e+04   -9.42721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29051e+04   -7.31600e+06    1.50119e+06   -5.81482e+06    9.12678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09596e+02   -2.24418e+02   -2.26706e+01    5.75200e-06


DD  step 43949999  vol min/aver 0.720  load imb.: force  4.2%  pme mesh/force 0.576
           Step           Time
       43950000    87900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32309e+04    1.22702e+05    8.25005e+04    7.55142e+03   -2.33258e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58838e+04    7.33664e+05    1.14026e+06   -7.82455e+04   -9.43730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27128e+04   -7.32036e+06    1.50073e+06   -5.81963e+06    9.12862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09502e+02   -2.24945e+02    3.96317e+01    5.81136e-06


DD  step 43954999  vol min/aver 0.709  load imb.: force  3.7%  pme mesh/force 0.568
           Step           Time
       43955000    87910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31702e+04    1.23110e+05    8.23066e+04    7.28841e+03   -2.32485e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58314e+04    7.33607e+05    1.14255e+06   -7.80877e+04   -9.43565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30436e+04   -7.31608e+06    1.50090e+06   -5.81518e+06    9.13029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09537e+02   -2.24039e+02    7.46064e+01    5.87538e-06


DD  step 43959999  vol min/aver 0.720  load imb.: force  3.6%  pme mesh/force 0.575
           Step           Time
       43960000    87920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38556e+04    1.23902e+05    8.24359e+04    7.41477e+03   -2.34143e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53579e+04    7.33969e+05    1.13033e+06   -7.81889e+04   -9.42370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29216e+04   -7.31511e+06    1.50537e+06   -5.80974e+06    9.13190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10460e+02   -2.24619e+02   -2.83610e+01    5.78250e-06


DD  step 43964999  vol min/aver 0.713  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       43965000    87930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37452e+04    1.23263e+05    8.21810e+04    7.37638e+03   -2.33419e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56960e+04    7.33827e+05    1.13656e+06   -7.81025e+04   -9.42974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29813e+04   -7.31555e+06    1.50395e+06   -5.81160e+06    9.13364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10166e+02   -2.24124e+02   -5.20213e+00    5.86276e-06


DD  step 43969999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       43970000    87940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31120e+04    1.22375e+05    8.27607e+04    7.43838e+03   -2.33389e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56904e+04    7.33560e+05    1.13436e+06   -7.81841e+04   -9.42648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27644e+04   -7.31594e+06    1.49788e+06   -5.81806e+06    9.13526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08914e+02   -2.24592e+02   -2.22372e+01    5.82070e-06


DD  step 43974999  vol min/aver 0.725  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       43975000    87950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31213e+04    1.22166e+05    8.19585e+04    7.31599e+03   -2.35968e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57952e+04    7.34246e+05    1.13515e+06   -7.81967e+04   -9.43070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30975e+04   -7.31964e+06    1.50030e+06   -5.81934e+06    9.13690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09413e+02   -2.24664e+02   -1.33520e+01    5.80589e-06


DD  step 43979999  vol min/aver 0.740  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       43980000    87960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33849e+04    1.22685e+05    8.23336e+04    7.42370e+03   -2.36848e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56854e+04    7.34276e+05    1.12549e+06   -7.80940e+04   -9.41797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30904e+04   -7.31538e+06    1.50092e+06   -5.81446e+06    9.13856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09540e+02   -2.24076e+02   -1.24032e+02    5.83971e-06


DD  step 43984999  vol min/aver 0.733  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       43985000    87970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31036e+04    1.22605e+05    8.22408e+04    7.27440e+03   -2.33641e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55853e+04    7.34782e+05    1.13125e+06   -7.81830e+04   -9.42554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29670e+04   -7.31729e+06    1.50174e+06   -5.81554e+06    9.14031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09711e+02   -2.24585e+02   -5.10241e+01    5.75515e-06


DD  step 43989999  vol min/aver 0.730  load imb.: force  2.5%  pme mesh/force 0.551
           Step           Time
       43990000    87980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32572e+04    1.23037e+05    8.22817e+04    7.42683e+03   -2.35393e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60124e+04    7.33414e+05    1.13664e+06   -7.82225e+04   -9.43291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28660e+04   -7.31974e+06    1.50059e+06   -5.81915e+06    9.14202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09472e+02   -2.24812e+02   -4.87411e-01    5.74726e-06


DD  step 43994999  vol min/aver 0.725  load imb.: force  4.4%  pme mesh/force 0.576
           Step           Time
       43995000    87990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28155e+04    1.23269e+05    8.27217e+04    7.11934e+03   -2.32430e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56401e+04    7.33945e+05    1.13356e+06   -7.80190e+04   -9.42674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31297e+04   -7.31580e+06    1.50702e+06   -5.80878e+06    9.14359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10799e+02   -2.23645e+02   -5.58618e+00    5.88422e-06


DD  step 43999999  vol min/aver 0.720  load imb.: force  2.1%  pme mesh/force 0.552
           Step           Time
       44000000    88000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31792e+04    1.22874e+05    8.23511e+04    7.56223e+03   -2.31927e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52733e+04    7.33033e+05    1.13665e+06   -7.81748e+04   -9.43192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29858e+04   -7.31938e+06    1.50266e+06   -5.81671e+06    9.14535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09901e+02   -2.24538e+02   -1.46784e+01    5.80391e-06


DD  step 44004999  vol min/aver 0.716  load imb.: force  2.4%  pme mesh/force 0.551
           Step           Time
       44005000    88010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36668e+04    1.22861e+05    8.29340e+04    7.28966e+03   -2.32891e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57417e+04    7.33614e+05    1.13891e+06   -7.81427e+04   -9.43306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30716e+04   -7.31640e+06    1.50457e+06   -5.81182e+06    9.14706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10295e+02   -2.24354e+02    7.49940e+00    5.81534e-06

Writing checkpoint, step 44005900 at Tue Jan 17 05:32:32 2023



DD  step 44009999  vol min/aver 0.723  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       44010000    88020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34690e+04    1.22775e+05    8.22805e+04    7.46681e+03   -2.29131e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54788e+04    7.34872e+05    1.13860e+06   -7.81898e+04   -9.43247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32020e+04   -7.31543e+06    1.50162e+06   -5.81381e+06    9.14879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09684e+02   -2.24625e+02    3.91833e+00    5.82822e-06


DD  step 44014999  vol min/aver 0.698  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       44015000    88030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33604e+04    1.23185e+05    8.20244e+04    7.44660e+03   -2.32644e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53153e+04    7.31568e+05    1.13676e+06   -7.80986e+04   -9.43203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31526e+04   -7.32058e+06    1.49960e+06   -5.82098e+06    9.15041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09269e+02   -2.24102e+02   -4.19083e+01    5.80351e-06


DD  step 44019999  vol min/aver 0.725  load imb.: force  2.2%  pme mesh/force 0.552
           Step           Time
       44020000    88040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29882e+04    1.24022e+05    8.20998e+04    7.46785e+03   -2.31591e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58745e+04    7.32077e+05    1.13823e+06   -7.82376e+04   -9.43026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29886e+04   -7.31591e+06    1.49961e+06   -5.81630e+06    9.15217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09270e+02   -2.24899e+02    4.67190e+01    5.80676e-06


DD  step 44024999  vol min/aver 0.729  load imb.: force  2.4%  pme mesh/force 0.549
           Step           Time
       44025000    88050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36054e+04    1.23084e+05    8.22458e+04    7.57434e+03   -2.29704e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53999e+04    7.32918e+05    1.13935e+06   -7.81727e+04   -9.43605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29319e+04   -7.32009e+06    1.50455e+06   -5.81554e+06    9.15366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10289e+02   -2.24526e+02    9.92035e-01    5.78490e-06


DD  step 44029999  vol min/aver 0.715  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       44030000    88060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.25753e+04    1.24216e+05    8.25154e+04    7.41832e+03   -2.34523e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58947e+04    7.33182e+05    1.13096e+06   -7.81862e+04   -9.42494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31329e+04   -7.31668e+06    1.50484e+06   -5.81185e+06    9.15553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10349e+02   -2.24604e+02   -4.58099e+00    5.80056e-06


DD  step 44034999  vol min/aver 0.733  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       44035000    88070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32763e+04    1.23459e+05    8.27075e+04    7.43843e+03   -2.33191e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58742e+04    7.33516e+05    1.13546e+06   -7.81828e+04   -9.42778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33178e+04   -7.31423e+06    1.50456e+06   -5.80967e+06    9.15725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10292e+02   -2.24584e+02   -2.06812e+01    5.82656e-06


DD  step 44039999  vol min/aver 0.715  load imb.: force  3.7%  pme mesh/force 0.561
           Step           Time
       44040000    88080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37814e+04    1.24211e+05    8.19726e+04    7.46560e+03   -2.36436e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51863e+04    7.33065e+05    1.13954e+06   -7.81285e+04   -9.43790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32978e+04   -7.32115e+06    1.50451e+06   -5.81665e+06    9.15891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10280e+02   -2.24273e+02   -5.70816e-01    5.74491e-06


DD  step 44044999  vol min/aver 0.725  load imb.: force  3.5%  pme mesh/force 0.577
           Step           Time
       44045000    88090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32756e+04    1.23328e+05    8.20144e+04    7.42073e+03   -2.32746e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56026e+04    7.34104e+05    1.13609e+06   -7.81881e+04   -9.43396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30901e+04   -7.32050e+06    1.50626e+06   -5.81423e+06    9.16046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10643e+02   -2.24615e+02   -2.19640e+01    5.81490e-06


DD  step 44049999  vol min/aver 0.722  load imb.: force  3.0%  pme mesh/force 0.548
           Step           Time
       44050000    88100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35875e+04    1.23098e+05    8.23043e+04    7.55170e+03   -2.30786e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52835e+04    7.32017e+05    1.13655e+06   -7.81773e+04   -9.42821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27723e+04   -7.31630e+06    1.50119e+06   -5.81512e+06    9.16217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09596e+02   -2.24553e+02   -1.45175e+01    5.80500e-06


DD  step 44054999  vol min/aver 0.720  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       44055000    88110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27776e+04    1.22595e+05    8.24530e+04    7.52127e+03   -2.34417e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59418e+04    7.34373e+05    1.13705e+06   -7.83231e+04   -9.43531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29524e+04   -7.32141e+06    1.50533e+06   -5.81608e+06    9.16387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10449e+02   -2.25390e+02    5.30840e+01    5.81581e-06


DD  step 44059999  vol min/aver 0.723  load imb.: force  3.5%  pme mesh/force 0.584
           Step           Time
       44060000    88120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33745e+04    1.23224e+05    8.19090e+04    7.11737e+03   -2.35924e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56823e+04    7.33400e+05    1.13257e+06   -7.81758e+04   -9.42789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30962e+04   -7.31928e+06    1.50454e+06   -5.81474e+06    9.16556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10288e+02   -2.24545e+02   -2.04841e+01    5.82019e-06


DD  step 44064999  vol min/aver 0.725  load imb.: force  3.4%  pme mesh/force 0.550
           Step           Time
       44065000    88130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36206e+04    1.23801e+05    8.23211e+04    7.48477e+03   -2.33260e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60185e+04    7.33568e+05    1.13039e+06   -7.81278e+04   -9.41981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26515e+04   -7.31140e+06    1.50435e+06   -5.80706e+06    9.16725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10247e+02   -2.24269e+02   -8.05656e+00    5.88592e-06


DD  step 44069999  vol min/aver 0.725  load imb.: force  2.2%  pme mesh/force 0.548
           Step           Time
       44070000    88140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35014e+04    1.22571e+05    8.23772e+04    7.37853e+03   -2.35100e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57696e+04    7.33482e+05    1.14092e+06   -7.82506e+04   -9.43804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29612e+04   -7.32084e+06    1.50285e+06   -5.81799e+06    9.16900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09939e+02   -2.24973e+02    2.81589e+01    5.84766e-06


DD  step 44074999  vol min/aver 0.724  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       44075000    88150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27273e+04    1.23901e+05    8.25486e+04    7.64185e+03   -2.34212e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57557e+04    7.33212e+05    1.13918e+06   -7.82119e+04   -9.43276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29420e+04   -7.31649e+06    1.50557e+06   -5.81092e+06    9.17060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10500e+02   -2.24751e+02    5.83290e+01    5.82684e-06


DD  step 44079999  vol min/aver 0.718  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       44080000    88160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30842e+04    1.24376e+05    8.27412e+04    7.32440e+03   -2.34673e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53207e+04    7.33716e+05    1.13567e+06   -7.81129e+04   -9.43063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29879e+04   -7.31700e+06    1.50038e+06   -5.81661e+06    9.17238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09430e+02   -2.24183e+02   -2.73230e+01    5.77374e-06


DD  step 44084999  vol min/aver 0.728  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       44085000    88170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29464e+04    1.22993e+05    8.25294e+04    7.38361e+03   -2.34874e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55505e+04    7.34201e+05    1.13533e+06   -7.82017e+04   -9.43244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29692e+04   -7.32022e+06    1.50318e+06   -5.81704e+06    9.17399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10007e+02   -2.24693e+02   -2.39746e+01    5.82676e-06


DD  step 44089999  vol min/aver 0.723  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       44090000    88180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28124e+04    1.23124e+05    8.22541e+04    7.45484e+03   -2.36340e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60173e+04    7.34264e+05    1.13638e+06   -7.81421e+04   -9.43030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27792e+04   -7.31699e+06    1.50206e+06   -5.81493e+06    9.17573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09776e+02   -2.24351e+02    4.58272e+01    5.76653e-06


DD  step 44094999  vol min/aver 0.729  load imb.: force  3.7%  pme mesh/force 0.563
           Step           Time
       44095000    88190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36726e+04    1.23095e+05    8.21001e+04    7.52040e+03   -2.33745e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58755e+04    7.33059e+05    1.13594e+06   -7.81864e+04   -9.43254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29419e+04   -7.31989e+06    1.50348e+06   -5.81641e+06    9.17741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10069e+02   -2.24605e+02    9.82544e+00    5.80620e-06


DD  step 44099999  vol min/aver 0.713  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       44100000    88200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40089e+04    1.23452e+05    8.22510e+04    7.61815e+03   -2.33643e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58254e+04    7.33109e+05    1.13359e+06   -7.81793e+04   -9.42755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26935e+04   -7.31654e+06    1.50014e+06   -5.81640e+06    9.17916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09381e+02   -2.24564e+02    1.43085e+00    5.78330e-06


DD  step 44104999  vol min/aver 0.718  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       44105000    88210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39263e+04    1.24553e+05    8.24102e+04    7.48426e+03   -2.32395e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55740e+04    7.32500e+05    1.13731e+06   -7.81896e+04   -9.43021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34003e+04   -7.31448e+06    1.50380e+06   -5.81067e+06    9.18086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10135e+02   -2.24623e+02    1.46953e+01    5.77167e-06


DD  step 44109999  vol min/aver 0.717  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       44110000    88220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39484e+04    1.24447e+05    8.24102e+04    7.28867e+03   -2.34653e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53375e+04    7.32106e+05    1.13505e+06   -7.82018e+04   -9.42718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29744e+04   -7.31528e+06    1.50192e+06   -5.81336e+06    9.18260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09748e+02   -2.24694e+02   -3.68090e+01    5.79131e-06


DD  step 44114999  vol min/aver 0.713  load imb.: force  2.9%  pme mesh/force 0.550
           Step           Time
       44115000    88230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37644e+04    1.22832e+05    8.18148e+04    7.57204e+03   -2.31172e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55956e+04    7.33553e+05    1.13757e+06   -7.82363e+04   -9.43472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30866e+04   -7.32028e+06    1.50437e+06   -5.81591e+06    9.18423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10251e+02   -2.24892e+02   -4.75952e-01    5.84246e-06


DD  step 44119999  vol min/aver 0.723  load imb.: force  3.3%  pme mesh/force 0.575
           Step           Time
       44120000    88240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33823e+04    1.23496e+05    8.23556e+04    7.44081e+03   -2.33720e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58390e+04    7.33184e+05    1.13247e+06   -7.81221e+04   -9.42327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30349e+04   -7.31356e+06    1.50692e+06   -5.80664e+06    9.18588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10779e+02   -2.24236e+02   -2.26526e+01    5.83674e-06


DD  step 44124999  vol min/aver 0.718  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       44125000    88250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29502e+04    1.23793e+05    8.21769e+04    7.21633e+03   -2.34507e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57693e+04    7.32585e+05    1.12989e+06   -7.81274e+04   -9.42044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30142e+04   -7.31463e+06    1.50448e+06   -5.81015e+06    9.18761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10275e+02   -2.24267e+02   -4.13725e+01    5.81950e-06


DD  step 44129999  vol min/aver 0.730  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       44130000    88260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35115e+04    1.23035e+05    8.23550e+04    7.30484e+03   -2.32940e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56683e+04    7.32562e+05    1.13470e+06   -7.80888e+04   -9.42686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30443e+04   -7.31606e+06    1.49948e+06   -5.81659e+06    9.18946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09243e+02   -2.24045e+02   -1.56800e+01    5.86604e-06


DD  step 44134999  vol min/aver 0.742  load imb.: force  2.2%  pme mesh/force 0.549
           Step           Time
       44135000    88270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29061e+04    1.23297e+05    8.24589e+04    7.47948e+03   -2.31904e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56288e+04    7.33934e+05    1.13538e+06   -7.82111e+04   -9.43389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27953e+04   -7.32140e+06    1.50398e+06   -5.81743e+06    9.19110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10172e+02   -2.24747e+02   -2.16188e+01    5.84139e-06


DD  step 44139999  vol min/aver 0.733  load imb.: force  3.5%  pme mesh/force 0.577
           Step           Time
       44140000    88280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36513e+04    1.22389e+05    8.23659e+04    7.51200e+03   -2.30402e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57361e+04    7.34541e+05    1.13806e+06   -7.81864e+04   -9.43230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35023e+04   -7.31577e+06    1.50366e+06   -5.81210e+06    9.19278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10107e+02   -2.24605e+02    4.16140e+01    5.80901e-06

Writing checkpoint, step 44142300 at Tue Jan 17 05:47:32 2023



DD  step 44144999  vol min/aver 0.724  load imb.: force  3.5%  pme mesh/force 0.585
           Step           Time
       44145000    88290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34812e+04    1.22756e+05    8.20554e+04    7.10781e+03   -2.31320e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57064e+04    7.33532e+05    1.13891e+06   -7.82495e+04   -9.43626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27943e+04   -7.32129e+06    1.50219e+06   -5.81911e+06    9.19449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09802e+02   -2.24968e+02    2.29833e+01    5.81640e-06


DD  step 44149999  vol min/aver 0.714  load imb.: force  3.1%  pme mesh/force 0.575
           Step           Time
       44150000    88300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33747e+04    1.23308e+05    8.24983e+04    7.44347e+03   -2.30803e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55692e+04    7.33570e+05    1.13747e+06   -7.82222e+04   -9.43479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29667e+04   -7.31989e+06    1.50780e+06   -5.81208e+06    9.19613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10960e+02   -2.24811e+02    1.36512e+01    5.87982e-06


DD  step 44154999  vol min/aver 0.727  load imb.: force  2.0%  pme mesh/force 0.563
           Step           Time
       44155000    88310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33117e+04    1.23170e+05    8.22783e+04    7.60512e+03   -2.33764e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56576e+04    7.31664e+05    1.13411e+06   -7.82122e+04   -9.42725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25722e+04   -7.31847e+06    1.50157e+06   -5.81690e+06    9.19778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09675e+02   -2.24753e+02    4.28084e+00    5.84789e-06


DD  step 44159999  vol min/aver 0.718  load imb.: force  2.6%  pme mesh/force 0.551
           Step           Time
       44160000    88320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37502e+04    1.23612e+05    8.23487e+04    7.18302e+03   -2.32138e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56443e+04    7.31869e+05    1.13722e+06   -7.82563e+04   -9.43330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29300e+04   -7.32022e+06    1.50236e+06   -5.81786e+06    9.19950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09838e+02   -2.25006e+02    4.67389e+01    5.83615e-06


DD  step 44164999  vol min/aver 0.733  load imb.: force  2.4%  pme mesh/force 0.548
           Step           Time
       44165000    88330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36231e+04    1.24897e+05    8.25475e+04    7.54867e+03   -2.33667e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59278e+04    7.33339e+05    1.13197e+06   -7.81620e+04   -9.42606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26987e+04   -7.31504e+06    1.50523e+06   -5.80981e+06    9.20133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10429e+02   -2.24465e+02   -1.87589e+00    5.78029e-06


DD  step 44169999  vol min/aver 0.734  load imb.: force  3.9%  pme mesh/force 0.569
           Step           Time
       44170000    88340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33503e+04    1.22286e+05    8.24723e+04    7.47207e+03   -2.29982e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54796e+04    7.33235e+05    1.13685e+06   -7.82532e+04   -9.43350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30707e+04   -7.32054e+06    1.50310e+06   -5.81743e+06    9.20292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09991e+02   -2.24989e+02    3.34975e+01    5.85883e-06


DD  step 44174999  vol min/aver 0.734  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       44175000    88350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32506e+04    1.23963e+05    8.26532e+04    7.59547e+03   -2.31986e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54666e+04    7.33286e+05    1.14046e+06   -7.82033e+04   -9.43576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27981e+04   -7.31769e+06    1.50583e+06   -5.81186e+06    9.20464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10553e+02   -2.24702e+02    2.38943e+01    5.84665e-06


DD  step 44179999  vol min/aver 0.733  load imb.: force  2.8%  pme mesh/force 0.549
           Step           Time
       44180000    88360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32199e+04    1.23965e+05    8.23733e+04    7.52572e+03   -2.34936e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53779e+04    7.32592e+05    1.13762e+06   -7.81942e+04   -9.43286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28414e+04   -7.31903e+06    1.50431e+06   -5.81472e+06    9.20640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10241e+02   -2.24650e+02   -3.34333e+01    5.85889e-06


DD  step 44184999  vol min/aver 0.714  load imb.: force  2.5%  pme mesh/force 0.552
           Step           Time
       44185000    88370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30535e+04    1.23747e+05    8.24872e+04    7.62955e+03   -2.33679e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55462e+04    7.34080e+05    1.13295e+06   -7.81185e+04   -9.42168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34833e+04   -7.31019e+06    1.50474e+06   -5.80546e+06    9.20812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10328e+02   -2.24216e+02   -2.24524e+01    5.81177e-06


DD  step 44189999  vol min/aver 0.737  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       44190000    88380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40198e+04    1.24706e+05    8.25842e+04    7.36736e+03   -2.34623e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56954e+04    7.33071e+05    1.13766e+06   -7.81731e+04   -9.42788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30420e+04   -7.31137e+06    1.50802e+06   -5.80335e+06    9.20984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11006e+02   -2.24529e+02    3.20841e+01    5.84217e-06


DD  step 44194999  vol min/aver 0.724  load imb.: force  3.2%  pme mesh/force 0.566
           Step           Time
       44195000    88390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34826e+04    1.23149e+05    8.28407e+04    7.26304e+03   -2.33740e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56318e+04    7.33095e+05    1.13647e+06   -7.81839e+04   -9.43074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32315e+04   -7.31714e+06    1.50404e+06   -5.81310e+06    9.21148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10185e+02   -2.24591e+02   -1.97613e+01    5.82648e-06


DD  step 44199999  vol min/aver 0.727  load imb.: force  2.2%  pme mesh/force 0.565
           Step           Time
       44200000    88400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40483e+04    1.22938e+05    8.28054e+04    7.29797e+03   -2.32160e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56923e+04    7.34472e+05    1.13547e+06   -7.81675e+04   -9.43019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31080e+04   -7.31574e+06    1.50481e+06   -5.81093e+06    9.21317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10343e+02   -2.24497e+02    3.44402e+00    5.82742e-06


DD  step 44204999  vol min/aver 0.735  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       44205000    88410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36142e+04    1.22997e+05    8.22941e+04    7.29445e+03   -2.31306e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54841e+04    7.32719e+05    1.13802e+06   -7.82009e+04   -9.43145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31380e+04   -7.31722e+06    1.50517e+06   -5.81204e+06    9.21475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10418e+02   -2.24688e+02   -1.78539e+00    5.80607e-06


DD  step 44209999  vol min/aver 0.731  load imb.: force  2.7%  pme mesh/force 0.550
           Step           Time
       44210000    88420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33170e+04    1.23525e+05    8.23013e+04    7.13896e+03   -2.32109e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57517e+04    7.32722e+05    1.13246e+06   -7.81970e+04   -9.42777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24587e+04   -7.31950e+06    1.50286e+06   -5.81664e+06    9.21645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09941e+02   -2.24666e+02    5.26758e+00    5.89915e-06


DD  step 44214999  vol min/aver 0.705  load imb.: force  1.9%  pme mesh/force 0.557
           Step           Time
       44215000    88430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33148e+04    1.23330e+05    8.23021e+04    7.29551e+03   -2.32502e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55689e+04    7.34221e+05    1.13895e+06   -7.82142e+04   -9.43499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29120e+04   -7.31856e+06    1.50387e+06   -5.81469e+06    9.21820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10149e+02   -2.24765e+02    3.06612e+01    5.82902e-06


DD  step 44219999  vol min/aver 0.726  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       44220000    88440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34891e+04    1.22894e+05    8.23872e+04    7.40953e+03   -2.32748e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57309e+04    7.33469e+05    1.13461e+06   -7.81640e+04   -9.42668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32078e+04   -7.31492e+06    1.50479e+06   -5.81013e+06    9.21983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10340e+02   -2.24477e+02    1.57430e+01    5.80011e-06


DD  step 44224999  vol min/aver 0.717  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       44225000    88450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34927e+04    1.23175e+05    8.23915e+04    7.41030e+03   -2.33689e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55936e+04    7.32913e+05    1.13460e+06   -7.81929e+04   -9.42841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25213e+04   -7.31788e+06    1.50330e+06   -5.81458e+06    9.22139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10031e+02   -2.24642e+02   -9.40953e+00    5.81323e-06


DD  step 44229999  vol min/aver 0.721  load imb.: force  2.5%  pme mesh/force 0.547
           Step           Time
       44230000    88460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39492e+04    1.23709e+05    8.24581e+04    7.34601e+03   -2.35959e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53775e+04    7.32605e+05    1.12803e+06   -7.81762e+04   -9.41743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30468e+04   -7.31268e+06    1.50715e+06   -5.80552e+06    9.22311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10827e+02   -2.24546e+02   -7.27744e+01    5.85768e-06


DD  step 44234999  vol min/aver 0.725  load imb.: force  3.5%  pme mesh/force 0.572
           Step           Time
       44235000    88470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32631e+04    1.22825e+05    8.22034e+04    7.35826e+03   -2.32711e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59735e+04    7.33281e+05    1.13804e+06   -7.82620e+04   -9.43598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30510e+04   -7.32152e+06    1.50634e+06   -5.81518e+06    9.22482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10658e+02   -2.25039e+02    3.39124e+01    5.81303e-06


DD  step 44239999  vol min/aver 0.737  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       44240000    88480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36464e+04    1.23598e+05    8.21551e+04    7.35773e+03   -2.28400e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53913e+04    7.33843e+05    1.13487e+06   -7.82162e+04   -9.43085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31701e+04   -7.31787e+06    1.50217e+06   -5.81570e+06    9.22656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09800e+02   -2.24776e+02   -1.50923e+01    5.84163e-06


DD  step 44244999  vol min/aver 0.719  load imb.: force  2.7%  pme mesh/force 0.548
           Step           Time
       44245000    88490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32026e+04    1.23822e+05    8.21263e+04    7.32642e+03   -2.32635e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58311e+04    7.32505e+05    1.13280e+06   -7.81922e+04   -9.42345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27193e+04   -7.31457e+06    1.50361e+06   -5.81096e+06    9.22814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10096e+02   -2.24639e+02    1.92398e+01    5.82504e-06


DD  step 44249999  vol min/aver 0.723  load imb.: force  2.4%  pme mesh/force 0.545
           Step           Time
       44250000    88500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38406e+04    1.24641e+05    8.21786e+04    7.44765e+03   -2.31680e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55134e+04    7.32604e+05    1.13360e+06   -7.80893e+04   -9.42396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33882e+04   -7.31200e+06    1.50492e+06   -5.80709e+06    9.22992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10366e+02   -2.24048e+02   -4.18762e+01    5.82527e-06


DD  step 44254999  vol min/aver 0.732  load imb.: force  3.3%  pme mesh/force 0.557
           Step           Time
       44255000    88510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28520e+04    1.23064e+05    8.24403e+04    7.45044e+03   -2.35495e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56665e+04    7.32821e+05    1.13247e+06   -7.81651e+04   -9.42644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34033e+04   -7.31799e+06    1.50221e+06   -5.81577e+06    9.23158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09808e+02   -2.24483e+02   -6.96742e+01    5.80138e-06


DD  step 44259999  vol min/aver 0.734  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       44260000    88520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37795e+04    1.23462e+05    8.25575e+04    7.20276e+03   -2.32835e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54410e+04    7.33983e+05    1.13258e+06   -7.80604e+04   -9.42224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32369e+04   -7.31134e+06    1.50265e+06   -5.80869e+06    9.23329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09897e+02   -2.23883e+02   -4.47393e+01    5.80377e-06


DD  step 44264999  vol min/aver 0.734  load imb.: force  3.5%  pme mesh/force 0.561
           Step           Time
       44265000    88530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34318e+04    1.23475e+05    8.18007e+04    7.35987e+03   -2.31479e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52719e+04    7.33250e+05    1.13133e+06   -7.81398e+04   -9.42030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33247e+04   -7.31235e+06    1.50185e+06   -5.81050e+06    9.23501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09733e+02   -2.24338e+02   -6.35618e+01    5.80218e-06


DD  step 44269999  vol min/aver 0.736  load imb.: force  3.1%  pme mesh/force 0.557
           Step           Time
       44270000    88540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28318e+04    1.25009e+05    8.24129e+04    7.54855e+03   -2.33794e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55712e+04    7.33523e+05    1.13752e+06   -7.81285e+04   -9.43106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32194e+04   -7.31494e+06    1.50402e+06   -5.81092e+06    9.23676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10180e+02   -2.24273e+02    8.37993e+00    5.79998e-06


DD  step 44274999  vol min/aver 0.719  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       44275000    88550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36574e+04    1.25076e+05    8.18641e+04    7.35376e+03   -2.30777e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55175e+04    7.33788e+05    1.13082e+06   -7.80990e+04   -9.42294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31683e+04   -7.31287e+06    1.50551e+06   -5.80736e+06    9.23844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10487e+02   -2.24104e+02   -3.16200e+01    5.84883e-06

Writing checkpoint, step 44278650 at Tue Jan 17 06:02:32 2023



DD  step 44279999  vol min/aver 0.712  load imb.: force  3.7%  pme mesh/force 0.560
           Step           Time
       44280000    88560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31999e+04    1.24606e+05    8.21765e+04    7.36892e+03   -2.35062e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53058e+04    7.31769e+05    1.13716e+06   -7.81737e+04   -9.42892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31047e+04   -7.31591e+06    1.49916e+06   -5.81675e+06    9.24008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09177e+02   -2.24532e+02    1.24842e+01    5.75993e-06


DD  step 44284999  vol min/aver 0.727  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       44285000    88570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35462e+04    1.23214e+05    8.22228e+04    7.33715e+03   -2.35144e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58326e+04    7.33342e+05    1.14189e+06   -7.82382e+04   -9.44037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26840e+04   -7.32205e+06    1.50403e+06   -5.81802e+06    9.24180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10182e+02   -2.24903e+02    5.16745e+01    5.77951e-06


DD  step 44289999  vol min/aver 0.724  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       44290000    88580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36932e+04    1.23872e+05    8.24859e+04    7.35576e+03   -2.35290e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57274e+04    7.34048e+05    1.13446e+06   -7.81387e+04   -9.42658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29288e+04   -7.31368e+06    1.50288e+06   -5.81080e+06    9.24348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09946e+02   -2.24331e+02    3.06158e+00    5.80340e-06


DD  step 44294999  vol min/aver 0.721  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       44295000    88590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31373e+04    1.23829e+05    8.21610e+04    7.39679e+03   -2.32915e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58258e+04    7.33112e+05    1.13478e+06   -7.81667e+04   -9.42871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31720e+04   -7.31676e+06    1.50548e+06   -5.81128e+06    9.24520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10482e+02   -2.24492e+02    4.19941e+01    5.87818e-06


DD  step 44299999  vol min/aver 0.721  load imb.: force  2.9%  pme mesh/force 0.551
           Step           Time
       44300000    88600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33257e+04    1.23260e+05    8.22746e+04    7.28945e+03   -2.34689e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54128e+04    7.34579e+05    1.13628e+06   -7.81044e+04   -9.42948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31914e+04   -7.31543e+06    1.50202e+06   -5.81341e+06    9.24685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09768e+02   -2.24135e+02   -1.77266e+01    5.83298e-06


DD  step 44304999  vol min/aver 0.729  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       44305000    88610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35845e+04    1.23466e+05    8.22810e+04    7.45999e+03   -2.35029e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56251e+04    7.33874e+05    1.13052e+06   -7.80683e+04   -9.42181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30849e+04   -7.31348e+06    1.50247e+06   -5.81101e+06    9.24869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09861e+02   -2.23928e+02   -8.93679e+01    5.82422e-06


DD  step 44309999  vol min/aver 0.711  load imb.: force  3.1%  pme mesh/force 0.550
           Step           Time
       44310000    88620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33702e+04    1.22632e+05    8.24041e+04    7.26598e+03   -2.31567e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57107e+04    7.34699e+05    1.13659e+06   -7.81160e+04   -9.43330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30579e+04   -7.31884e+06    1.50186e+06   -5.81698e+06    9.25019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09734e+02   -2.24201e+02   -2.02817e+00    5.83274e-06


DD  step 44314999  vol min/aver 0.727  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       44315000    88630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40645e+04    1.23905e+05    8.24776e+04    7.18735e+03   -2.33968e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56415e+04    7.33548e+05    1.13756e+06   -7.81630e+04   -9.43108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31163e+04   -7.31514e+06    1.50481e+06   -5.81033e+06    9.25198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10343e+02   -2.24471e+02   -3.06296e+00    5.84336e-06


DD  step 44319999  vol min/aver 0.714  load imb.: force  3.0%  pme mesh/force 0.548
           Step           Time
       44320000    88640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36176e+04    1.23105e+05    8.24536e+04    7.42797e+03   -2.33983e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56101e+04    7.34100e+05    1.13385e+06   -7.81815e+04   -9.42994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28059e+04   -7.31855e+06    1.50495e+06   -5.81360e+06    9.25359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10373e+02   -2.24577e+02   -5.52628e+01    5.76393e-06


DD  step 44324999  vol min/aver 0.719  load imb.: force  2.4%  pme mesh/force 0.551
           Step           Time
       44325000    88650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36234e+04    1.22412e+05    8.25299e+04    7.34418e+03   -2.34042e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57483e+04    7.33441e+05    1.13059e+06   -7.80583e+04   -9.42262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31491e+04   -7.31524e+06    1.50327e+06   -5.81197e+06    9.25526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10026e+02   -2.23871e+02   -7.05648e+01    5.81750e-06


DD  step 44329999  vol min/aver 0.718  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       44330000    88660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36449e+04    1.23582e+05    8.26976e+04    7.43470e+03   -2.31268e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53152e+04    7.32995e+05    1.13352e+06   -7.82321e+04   -9.42863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29618e+04   -7.31783e+06    1.50320e+06   -5.81463e+06    9.25696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10012e+02   -2.24868e+02   -3.89762e+01    5.82897e-06


DD  step 44334999  vol min/aver 0.723  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       44335000    88670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38372e+04    1.23019e+05    8.24378e+04    7.37218e+03   -2.32976e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53994e+04    7.35182e+05    1.14066e+06   -7.82851e+04   -9.43672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29972e+04   -7.31740e+06    1.50458e+06   -5.81282e+06    9.25881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10296e+02   -2.25172e+02    6.32751e+01    5.76623e-06


DD  step 44339999  vol min/aver 0.719  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       44340000    88680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35843e+04    1.23646e+05    8.23610e+04    7.32080e+03   -2.34556e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57966e+04    7.33399e+05    1.13550e+06   -7.82104e+04   -9.43529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28665e+04   -7.32248e+06    1.50283e+06   -5.81966e+06    9.26045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09934e+02   -2.24743e+02   -2.74526e+01    5.79007e-06


DD  step 44344999  vol min/aver 0.722  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       44345000    88690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36511e+04    1.23723e+05    8.21397e+04    7.23350e+03   -2.33037e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54690e+04    7.32897e+05    1.13333e+06   -7.81090e+04   -9.42793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30446e+04   -7.31785e+06    1.50484e+06   -5.81301e+06    9.26209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10350e+02   -2.24161e+02   -5.92170e+01    5.86310e-06


DD  step 44349999  vol min/aver 0.738  load imb.: force  8.4%  pme mesh/force 0.664
           Step           Time
       44350000    88700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32133e+04    1.22418e+05    8.23446e+04    7.17806e+03   -2.33747e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.61014e+04    7.33803e+05    1.13784e+06   -7.81945e+04   -9.43196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31444e+04   -7.31748e+06    1.50850e+06   -5.80898e+06    9.26372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11104e+02   -2.24652e+02    2.95617e+01    5.81404e-06


DD  step 44354999  vol min/aver 0.737  load imb.: force  2.7%  pme mesh/force 0.544
           Step           Time
       44355000    88710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34447e+04    1.22434e+05    8.23925e+04    7.43405e+03   -2.33973e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55718e+04    7.33634e+05    1.13639e+06   -7.82320e+04   -9.43741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30383e+04   -7.32469e+06    1.50238e+06   -5.82232e+06    9.26551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09842e+02   -2.24867e+02   -2.48469e+01    5.82849e-06


DD  step 44359999  vol min/aver 0.713  load imb.: force  4.5%  pme mesh/force 0.589
           Step           Time
       44360000    88720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32616e+04    1.23459e+05    8.17947e+04    7.22795e+03   -2.35361e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56176e+04    7.33662e+05    1.13517e+06   -7.80379e+04   -9.42750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29364e+04   -7.31595e+06    1.50173e+06   -5.81421e+06    9.26725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09709e+02   -2.23754e+02   -2.40576e+00    5.78428e-06


DD  step 44364999  vol min/aver 0.721  load imb.: force  3.0%  pme mesh/force 0.555
           Step           Time
       44365000    88730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33039e+04    1.22636e+05    8.26997e+04    7.51598e+03   -2.34135e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55070e+04    7.35040e+05    1.13722e+06   -7.81804e+04   -9.43192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27958e+04   -7.31680e+06    1.50360e+06   -5.81319e+06    9.26891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10095e+02   -2.24571e+02    3.11636e+00    5.88483e-06


DD  step 44369999  vol min/aver 0.725  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       44370000    88740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30710e+04    1.23630e+05    8.27343e+04    7.56381e+03   -2.31211e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57566e+04    7.32536e+05    1.13466e+06   -7.82191e+04   -9.42237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27792e+04   -7.31098e+06    1.50368e+06   -5.80730e+06    9.27056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10111e+02   -2.24793e+02    7.31098e+01    5.80887e-06


DD  step 44374999  vol min/aver 0.718  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       44375000    88750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36107e+04    1.24538e+05    8.27204e+04    7.25642e+03   -2.34613e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51840e+04    7.33309e+05    1.13648e+06   -7.81340e+04   -9.42698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29702e+04   -7.31250e+06    1.50192e+06   -5.81058e+06    9.27235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09746e+02   -2.24304e+02   -7.67879e+00    5.80210e-06


DD  step 44379999  vol min/aver 0.730  load imb.: force  3.1%  pme mesh/force 0.551
           Step           Time
       44380000    88760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37538e+04    1.23201e+05    8.23799e+04    7.57381e+03   -2.31080e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53609e+04    7.33279e+05    1.13521e+06   -7.82290e+04   -9.42877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30022e+04   -7.31635e+06    1.50338e+06   -5.81297e+06    9.27400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10048e+02   -2.24850e+02   -3.92769e+01    5.83938e-06


DD  step 44384999  vol min/aver 0.721  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       44385000    88770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36415e+04    1.22306e+05    8.19872e+04    7.42152e+03   -2.34317e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54531e+04    7.33970e+05    1.13669e+06   -7.82092e+04   -9.43457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29105e+04   -7.32183e+06    1.50405e+06   -5.81778e+06    9.27558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10187e+02   -2.24736e+02   -3.53546e+00    5.80877e-06


DD  step 44389999  vol min/aver 0.730  load imb.: force  2.6%  pme mesh/force 0.551
           Step           Time
       44390000    88780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37845e+04    1.24029e+05    8.25050e+04    7.33476e+03   -2.31458e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55814e+04    7.34293e+05    1.13482e+06   -7.82411e+04   -9.42903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27776e+04   -7.31529e+06    1.50707e+06   -5.80822e+06    9.27736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10809e+02   -2.24919e+02   -4.93554e+01    5.80475e-06


DD  step 44394999  vol min/aver 0.730  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       44395000    88790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36271e+04    1.23066e+05    8.24632e+04    7.35401e+03   -2.32192e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55431e+04    7.34301e+05    1.13265e+06   -7.80988e+04   -9.42496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27984e+04   -7.31448e+06    1.50397e+06   -5.81051e+06    9.27897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10170e+02   -2.24103e+02   -1.93541e+01    5.83428e-06


DD  step 44399999  vol min/aver 0.721  load imb.: force  2.2%  pme mesh/force 0.548
           Step           Time
       44400000    88800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39443e+04    1.23755e+05    8.21800e+04    7.35434e+03   -2.34548e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52347e+04    7.32778e+05    1.13661e+06   -7.81958e+04   -9.42758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29806e+04   -7.31440e+06    1.51008e+06   -5.80432e+06    9.28067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11430e+02   -2.24659e+02   -6.58914e+00    5.79440e-06


DD  step 44404999  vol min/aver 0.716  load imb.: force  2.3%  pme mesh/force 0.551
           Step           Time
       44405000    88810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31749e+04    1.23792e+05    8.25254e+04    7.40664e+03   -2.35959e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58168e+04    7.33037e+05    1.13928e+06   -7.81040e+04   -9.43559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25279e+04   -7.31973e+06    1.50185e+06   -5.81788e+06    9.28247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09733e+02   -2.24132e+02    1.38430e+01    5.81588e-06


DD  step 44409999  vol min/aver 0.717  load imb.: force  4.9%  pme mesh/force 0.575
           Step           Time
       44410000    88820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28776e+04    1.23546e+05    8.22555e+04    7.46755e+03   -2.31038e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57069e+04    7.33280e+05    1.13525e+06   -7.81444e+04   -9.42629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33981e+04   -7.31376e+06    1.50337e+06   -5.81039e+06    9.28408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10047e+02   -2.24364e+02   -1.15041e+00    5.83060e-06

Writing checkpoint, step 44414900 at Tue Jan 17 06:17:32 2023



DD  step 44414999  vol min/aver 0.724  load imb.: force  3.5%  pme mesh/force 0.568
           Step           Time
       44415000    88830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34737e+04    1.22948e+05    8.27228e+04    7.33611e+03   -2.31832e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58877e+04    7.34415e+05    1.13101e+06   -7.81580e+04   -9.42403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30043e+04   -7.31458e+06    1.50416e+06   -5.81042e+06    9.28576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10208e+02   -2.24442e+02   -4.69407e+01    5.77041e-06


DD  step 44419999  vol min/aver 0.708  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       44420000    88840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40294e+04    1.22480e+05    8.23038e+04    7.31712e+03   -2.32642e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55141e+04    7.33372e+05    1.13537e+06   -7.82163e+04   -9.43141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31694e+04   -7.31934e+06    1.50473e+06   -5.81460e+06    9.28736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10327e+02   -2.24777e+02   -4.63643e+00    5.82200e-06


DD  step 44424999  vol min/aver 0.718  load imb.: force  3.7%  pme mesh/force 0.567
           Step           Time
       44425000    88850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27768e+04    1.22232e+05    8.23895e+04    7.50525e+03   -2.32086e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59311e+04    7.34537e+05    1.13892e+06   -7.82570e+04   -9.43797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26667e+04   -7.32248e+06    1.49963e+06   -5.82286e+06    9.28910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09274e+02   -2.25010e+02    5.64120e+01    5.82439e-06


DD  step 44429999  vol min/aver 0.717  load imb.: force  2.6%  pme mesh/force 0.551
           Step           Time
       44430000    88860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28114e+04    1.23592e+05    8.21709e+04    7.34949e+03   -2.34056e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57056e+04    7.33792e+05    1.13274e+06   -7.82484e+04   -9.43132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28762e+04   -7.32194e+06    1.50436e+06   -5.81758e+06    9.29079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10249e+02   -2.24961e+02   -4.36112e+01    5.79764e-06


DD  step 44434999  vol min/aver 0.709  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       44435000    88870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35657e+04    1.22791e+05    8.26350e+04    7.31012e+03   -2.33823e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59116e+04    7.33387e+05    1.13532e+06   -7.82203e+04   -9.42772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28003e+04   -7.31560e+06    1.50327e+06   -5.81233e+06    9.29246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10025e+02   -2.24800e+02    3.64905e+01    5.89576e-06


DD  step 44439999  vol min/aver 0.709  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       44440000    88880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33351e+04    1.23356e+05    8.23993e+04    7.42230e+03   -2.34052e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59414e+04    7.34418e+05    1.13025e+06   -7.81968e+04   -9.42358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32974e+04   -7.31476e+06    1.50592e+06   -5.80884e+06    9.29415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10572e+02   -2.24665e+02   -2.76283e+01    5.75591e-06


DD  step 44444999  vol min/aver 0.721  load imb.: force  3.4%  pme mesh/force 0.556
           Step           Time
       44445000    88890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28482e+04    1.23774e+05    8.26894e+04    7.50103e+03   -2.34190e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56578e+04    7.33342e+05    1.13718e+06   -7.82069e+04   -9.43344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29382e+04   -7.31913e+06    1.50115e+06   -5.81797e+06    9.29576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09589e+02   -2.24723e+02    3.65857e+01    5.78964e-06


DD  step 44449999  vol min/aver 0.733  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       44450000    88900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33625e+04    1.24121e+05    8.25877e+04    7.53048e+03   -2.37555e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56919e+04    7.34977e+05    1.14119e+06   -7.81225e+04   -9.43736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30814e+04   -7.31669e+06    1.50758e+06   -5.80911e+06    9.29750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10915e+02   -2.24239e+02    5.65480e+01    5.84189e-06


DD  step 44454999  vol min/aver 0.732  load imb.: force  3.1%  pme mesh/force 0.551
           Step           Time
       44455000    88910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36581e+04    1.23097e+05    8.27409e+04    7.47976e+03   -2.33689e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59434e+04    7.33456e+05    1.13554e+06   -7.81999e+04   -9.42734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31465e+04   -7.31385e+06    1.50223e+06   -5.81162e+06    9.29919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09810e+02   -2.24683e+02    1.34342e+01    5.81127e-06


DD  step 44459999  vol min/aver 0.720  load imb.: force  3.3%  pme mesh/force 0.579
           Step           Time
       44460000    88920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32848e+04    1.23229e+05    8.26665e+04    7.70218e+03   -2.33705e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59734e+04    7.34588e+05    1.13396e+06   -7.82134e+04   -9.43145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31373e+04   -7.31850e+06    1.50211e+06   -5.81638e+06    9.30093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09787e+02   -2.24760e+02    1.17702e+01    5.77883e-06


DD  step 44464999  vol min/aver 0.736  load imb.: force  4.1%  pme mesh/force 0.587
           Step           Time
       44465000    88930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36320e+04    1.23000e+05    8.23565e+04    7.46654e+03   -2.34567e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55053e+04    7.33844e+05    1.13547e+06   -7.82267e+04   -9.43226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25141e+04   -7.32015e+06    1.50426e+06   -5.81589e+06    9.30247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10231e+02   -2.24837e+02    8.72844e+00    5.76758e-06


DD  step 44469999  vol min/aver 0.723  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       44470000    88940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37250e+04    1.24408e+05    8.25042e+04    7.33533e+03   -2.33920e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51537e+04    7.32639e+05    1.12570e+06   -7.81593e+04   -9.41851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29725e+04   -7.31563e+06    1.50234e+06   -5.81329e+06    9.30418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09834e+02   -2.24450e+02   -1.70004e+02    5.82559e-06


DD  step 44474999  vol min/aver 0.722  load imb.: force  3.3%  pme mesh/force 0.557
           Step           Time
       44475000    88950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28657e+04    1.23986e+05    8.23973e+04    7.40054e+03   -2.31467e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54831e+04    7.35072e+05    1.14135e+06   -7.82719e+04   -9.44261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32249e+04   -7.32225e+06    1.50671e+06   -5.81554e+06    9.30587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10735e+02   -2.25096e+02    7.90498e+01    5.75683e-06


DD  step 44479999  vol min/aver 0.723  load imb.: force  3.4%  pme mesh/force 0.579
           Step           Time
       44480000    88960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.25597e+04    1.22523e+05    8.19884e+04    7.48964e+03   -2.32038e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58212e+04    7.34715e+05    1.13858e+06   -7.81547e+04   -9.43804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31392e+04   -7.32259e+06    1.50114e+06   -5.82145e+06    9.30757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09586e+02   -2.24423e+02    2.96828e+01    5.79169e-06


DD  step 44484999  vol min/aver 0.729  load imb.: force  3.3%  pme mesh/force 0.574
           Step           Time
       44485000    88970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32065e+04    1.23968e+05    8.26037e+04    7.53585e+03   -2.31844e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55203e+04    7.34230e+05    1.13549e+06   -7.81582e+04   -9.42988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27993e+04   -7.31587e+06    1.50410e+06   -5.81177e+06    9.30926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10197e+02   -2.24443e+02   -2.62725e+01    5.85607e-06


DD  step 44489999  vol min/aver 0.731  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       44490000    88980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36922e+04    1.22421e+05    8.20234e+04    7.49217e+03   -2.33969e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54959e+04    7.33575e+05    1.13825e+06   -7.82033e+04   -9.42925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32009e+04   -7.31469e+06    1.49992e+06   -5.81477e+06    9.31098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09335e+02   -2.24702e+02    2.87477e+01    5.83424e-06


DD  step 44494999  vol min/aver 0.727  load imb.: force  2.6%  pme mesh/force 0.549
           Step           Time
       44495000    88990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39058e+04    1.22941e+05    8.27061e+04    7.44915e+03   -2.34784e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54164e+04    7.33226e+05    1.13822e+06   -7.82362e+04   -9.43826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26962e+04   -7.32341e+06    1.50082e+06   -5.82258e+06    9.31274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09521e+02   -2.24891e+02    1.64447e+00    5.80975e-06


DD  step 44499999  vol min/aver 0.735  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       44500000    89000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36589e+04    1.23494e+05    8.19277e+04    7.06284e+03   -2.35147e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57676e+04    7.34588e+05    1.13541e+06   -7.81287e+04   -9.42847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30438e+04   -7.31516e+06    1.50045e+06   -5.81470e+06    9.31434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09445e+02   -2.24274e+02   -8.20155e+00    5.78038e-06


DD  step 44504999  vol min/aver 0.726  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       44505000    89010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30668e+04    1.23727e+05    8.21738e+04    7.53521e+03   -2.31627e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53536e+04    7.34998e+05    1.13041e+06   -7.81531e+04   -9.42262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30398e+04   -7.31363e+06    1.50676e+06   -5.80688e+06    9.31595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10745e+02   -2.24414e+02   -4.37707e+01    5.79713e-06


DD  step 44509999  vol min/aver 0.723  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       44510000    89020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30711e+04    1.23034e+05    8.26266e+04    7.47974e+03   -2.33648e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58843e+04    7.34734e+05    1.13411e+06   -7.82326e+04   -9.42917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26116e+04   -7.31722e+06    1.50011e+06   -5.81711e+06    9.31769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09374e+02   -2.24870e+02    2.48462e+00    5.76591e-06


DD  step 44514999  vol min/aver 0.710  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       44515000    89030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32500e+04    1.23780e+05    8.24168e+04    7.34990e+03   -2.35845e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57457e+04    7.34125e+05    1.14132e+06   -7.81862e+04   -9.43718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33189e+04   -7.31764e+06    1.50495e+06   -5.81269e+06    9.31930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10372e+02   -2.24604e+02    8.86802e+01    5.76473e-06


DD  step 44519999  vol min/aver 0.725  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       44520000    89040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26764e+04    1.23507e+05    8.27238e+04    7.57143e+03   -2.33830e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57831e+04    7.34302e+05    1.13716e+06   -7.82369e+04   -9.43057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30338e+04   -7.31543e+06    1.50224e+06   -5.81319e+06    9.32110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09813e+02   -2.24895e+02    4.56667e+01    5.79305e-06


DD  step 44524999  vol min/aver 0.717  load imb.: force  2.2%  pme mesh/force 0.548
           Step           Time
       44525000    89050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29412e+04    1.24087e+05    8.18930e+04    7.29246e+03   -2.36190e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57259e+04    7.34096e+05    1.14081e+06   -7.81709e+04   -9.43811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26933e+04   -7.32035e+06    1.49916e+06   -5.82120e+06    9.32289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09178e+02   -2.24516e+02    3.30408e+01    5.78231e-06


DD  step 44529999  vol min/aver 0.726  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       44530000    89060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31063e+04    1.23882e+05    8.25060e+04    7.66779e+03   -2.34645e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52881e+04    7.34393e+05    1.13677e+06   -7.82211e+04   -9.42860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27991e+04   -7.31387e+06    1.50331e+06   -5.81056e+06    9.32450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10035e+02   -2.24805e+02    7.45367e+00    5.83565e-06


DD  step 44534999  vol min/aver 0.736  load imb.: force  3.1%  pme mesh/force 0.559
           Step           Time
       44535000    89070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35880e+04    1.22448e+05    8.23668e+04    7.38712e+03   -2.32639e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56278e+04    7.35349e+05    1.13335e+06   -7.81547e+04   -9.42439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26964e+04   -7.31299e+06    1.49876e+06   -5.81424e+06    9.32632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09095e+02   -2.24423e+02   -5.79825e+01    5.81694e-06


DD  step 44539999  vol min/aver 0.737  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       44540000    89080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33943e+04    1.22936e+05    8.27089e+04    7.40295e+03   -2.33255e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51871e+04    7.33693e+05    1.13520e+06   -7.81506e+04   -9.43327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28368e+04   -7.32138e+06    1.49895e+06   -5.82243e+06    9.32788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09135e+02   -2.24400e+02   -5.03876e+01    5.76041e-06


DD  step 44544999  vol min/aver 0.727  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       44545000    89090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39370e+04    1.23369e+05    8.21757e+04    7.32334e+03   -2.34078e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57009e+04    7.35235e+05    1.13338e+06   -7.80989e+04   -9.42425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29359e+04   -7.31169e+06    1.50113e+06   -5.81056e+06    9.32973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09584e+02   -2.24103e+02   -1.43796e+01    5.75697e-06


DD  step 44549999  vol min/aver 0.742  load imb.: force  2.3%  pme mesh/force 0.548
           Step           Time
       44550000    89100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32705e+04    1.23216e+05    8.22332e+04    7.65583e+03   -2.34618e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53307e+04    7.34362e+05    1.14378e+06   -7.82033e+04   -9.44032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29141e+04   -7.31923e+06    1.50312e+06   -5.81610e+06    9.33135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09995e+02   -2.24702e+02    4.89353e+01    5.76188e-06

Writing checkpoint, step 44551000 at Tue Jan 17 06:32:32 2023



DD  step 44554999  vol min/aver 0.717  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       44555000    89110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37573e+04    1.23102e+05    8.26125e+04    7.30586e+03   -2.36203e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56881e+04    7.34645e+05    1.13836e+06   -7.82480e+04   -9.43102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29015e+04   -7.31452e+06    1.50151e+06   -5.81301e+06    9.33304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09663e+02   -2.24959e+02    4.26833e+01    5.87636e-06


DD  step 44559999  vol min/aver 0.722  load imb.: force  3.4%  pme mesh/force 0.557
           Step           Time
       44560000    89120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32307e+04    1.23535e+05    8.25640e+04    7.43521e+03   -2.35041e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55834e+04    7.33408e+05    1.13900e+06   -7.81478e+04   -9.43389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27781e+04   -7.31801e+06    1.50495e+06   -5.81306e+06    9.33468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10371e+02   -2.24384e+02    2.42301e+01    5.84384e-06


DD  step 44564999  vol min/aver 0.717  load imb.: force  3.2%  pme mesh/force 0.553
           Step           Time
       44565000    89130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34684e+04    1.22714e+05    8.20479e+04    7.52037e+03   -2.35432e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54956e+04    7.34934e+05    1.13282e+06   -7.80825e+04   -9.42687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26509e+04   -7.31684e+06    1.50056e+06   -5.81628e+06    9.33642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09467e+02   -2.24009e+02   -5.55173e+01    5.73971e-06


DD  step 44569999  vol min/aver 0.742  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       44570000    89140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37832e+04    1.24165e+05    8.21735e+04    7.26360e+03   -2.32294e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58540e+04    7.34150e+05    1.13453e+06   -7.81797e+04   -9.42642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27947e+04   -7.31311e+06    1.50418e+06   -5.80892e+06    9.33821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10214e+02   -2.24567e+02    2.49047e+01    5.79100e-06


DD  step 44574999  vol min/aver 0.707  load imb.: force  2.7%  pme mesh/force 0.551
           Step           Time
       44575000    89150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32048e+04    1.22261e+05    8.27665e+04    7.36511e+03   -2.34164e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57294e+04    7.34821e+05    1.13716e+06   -7.80801e+04   -9.43459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29922e+04   -7.31978e+06    1.50191e+06   -5.81787e+06    9.33976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09746e+02   -2.23996e+02   -4.14246e-01    5.82054e-06


DD  step 44579999  vol min/aver 0.719  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       44580000    89160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35953e+04    1.23326e+05    8.25303e+04    7.50510e+03   -2.34739e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55365e+04    7.34192e+05    1.13812e+06   -7.81429e+04   -9.43080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29087e+04   -7.31470e+06    1.50730e+06   -5.80741e+06    9.34141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10856e+02   -2.24356e+02   -2.16740e+01    5.81018e-06


DD  step 44584999  vol min/aver 0.732  load imb.: force  2.5%  pme mesh/force 0.552
           Step           Time
       44585000    89170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31190e+04    1.22881e+05    8.24631e+04    7.42784e+03   -2.34260e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56774e+04    7.33334e+05    1.13237e+06   -7.81908e+04   -9.42498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33036e+04   -7.31601e+06    1.50532e+06   -5.81069e+06    9.34314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10449e+02   -2.24630e+02   -4.83129e+01    5.80175e-06


DD  step 44589999  vol min/aver 0.717  load imb.: force  5.1%  pme mesh/force 0.601
           Step           Time
       44590000    89180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30261e+04    1.23745e+05    8.22631e+04    7.34307e+03   -2.31515e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56407e+04    7.33358e+05    1.13465e+06   -7.82339e+04   -9.43162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34812e+04   -7.31949e+06    1.50576e+06   -5.81373e+06    9.34488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10540e+02   -2.24878e+02   -2.10137e+01    5.75451e-06


DD  step 44594999  vol min/aver 0.712  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       44595000    89190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34305e+04    1.23494e+05    8.22091e+04    7.40690e+03   -2.35520e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55478e+04    7.33497e+05    1.13896e+06   -7.81987e+04   -9.43550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27278e+04   -7.31998e+06    1.50329e+06   -5.81668e+06    9.34655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10030e+02   -2.24676e+02   -2.27509e-02    5.82072e-06


DD  step 44599999  vol min/aver 0.711  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       44600000    89200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33662e+04    1.23680e+05    8.26558e+04    7.53166e+03   -2.33092e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58092e+04    7.33029e+05    1.13730e+06   -7.82425e+04   -9.43169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29269e+04   -7.31694e+06    1.50146e+06   -5.81548e+06    9.34837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09653e+02   -2.24927e+02    5.28462e+01    5.79156e-06


DD  step 44604999  vol min/aver 0.713  load imb.: force  4.4%  pme mesh/force 0.566
           Step           Time
       44605000    89210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30955e+04    1.23165e+05    8.23403e+04    7.44130e+03   -2.32196e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59130e+04    7.33808e+05    1.13877e+06   -7.82461e+04   -9.43144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31978e+04   -7.31518e+06    1.50382e+06   -5.81136e+06    9.34996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10139e+02   -2.24948e+02    7.00599e+01    5.78030e-06


DD  step 44609999  vol min/aver 0.702  load imb.: force  2.4%  pme mesh/force 0.541
           Step           Time
       44610000    89220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32456e+04    1.24079e+05    8.30743e+04    7.54224e+03   -2.33842e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55025e+04    7.32126e+05    1.13491e+06   -7.81500e+04   -9.42901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32516e+04   -7.31681e+06    1.50405e+06   -5.81276e+06    9.35160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10186e+02   -2.24396e+02   -1.53281e+01    5.79505e-06


DD  step 44614999  vol min/aver 0.721  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       44615000    89230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28821e+04    1.23248e+05    8.19786e+04    7.44933e+03   -2.34027e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57196e+04    7.33941e+05    1.13558e+06   -7.81664e+04   -9.42989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28171e+04   -7.31785e+06    1.50354e+06   -5.81431e+06    9.35324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10080e+02   -2.24491e+02    3.27032e+01    5.79186e-06


DD  step 44619999  vol min/aver 0.728  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       44620000    89240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33937e+04    1.24408e+05    8.26622e+04    7.40744e+03   -2.36362e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58853e+04    7.32545e+05    1.13774e+06   -7.82289e+04   -9.42985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27995e+04   -7.31488e+06    1.50156e+06   -5.81331e+06    9.35503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09674e+02   -2.24849e+02    3.07950e+01    5.79072e-06


DD  step 44624999  vol min/aver 0.718  load imb.: force  3.2%  pme mesh/force 0.565
           Step           Time
       44625000    89250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40129e+04    1.23852e+05    8.21908e+04    7.22736e+03   -2.35291e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55130e+04    7.33262e+05    1.13638e+06   -7.82078e+04   -9.43037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24101e+04   -7.31725e+06    1.49921e+06   -5.81804e+06    9.35683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09188e+02   -2.24728e+02   -1.83676e+01    5.77170e-06


DD  step 44629999  vol min/aver 0.712  load imb.: force  3.5%  pme mesh/force 0.567
           Step           Time
       44630000    89260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28487e+04    1.22193e+05    8.28485e+04    7.61728e+03   -2.34309e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57430e+04    7.34832e+05    1.13544e+06   -7.82796e+04   -9.43361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27410e+04   -7.32106e+06    1.50116e+06   -5.81990e+06    9.35844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09590e+02   -2.25140e+02    3.94195e+01    5.75577e-06


DD  step 44634999  vol min/aver 0.730  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       44635000    89270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30453e+04    1.23229e+05    8.25188e+04    7.73115e+03   -2.33931e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56606e+04    7.34575e+05    1.14219e+06   -7.82794e+04   -9.44164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27780e+04   -7.32158e+06    1.50122e+06   -5.82036e+06    9.36006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09604e+02   -2.25139e+02    6.70632e+01    5.75763e-06


DD  step 44639999  vol min/aver 0.733  load imb.: force  3.2%  pme mesh/force 0.588
           Step           Time
       44640000    89280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33990e+04    1.23694e+05    8.25688e+04    7.47601e+03   -2.35119e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55876e+04    7.34690e+05    1.13454e+06   -7.81440e+04   -9.42714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32328e+04   -7.31361e+06    1.50505e+06   -5.80856e+06    9.36182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10392e+02   -2.24362e+02    2.30778e+01    5.80312e-06


DD  step 44644999  vol min/aver 0.723  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       44645000    89290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39123e+04    1.22843e+05    8.21209e+04    7.29524e+03   -2.35956e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54689e+04    7.33812e+05    1.13948e+06   -7.80826e+04   -9.43224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28655e+04   -7.31612e+06    1.50152e+06   -5.81460e+06    9.36352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09665e+02   -2.24010e+02    1.84921e+01    5.79030e-06


DD  step 44649999  vol min/aver 0.720  load imb.: force  2.5%  pme mesh/force 0.551
           Step           Time
       44650000    89300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35980e+04    1.23783e+05    8.23548e+04    7.49163e+03   -2.33630e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54525e+04    7.34416e+05    1.14004e+06   -7.82714e+04   -9.43643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29928e+04   -7.31794e+06    1.50371e+06   -5.81423e+06    9.36524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10117e+02   -2.25093e+02    3.24889e+01    5.82887e-06


DD  step 44654999  vol min/aver 0.713  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       44655000    89310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.19411e+04    1.23052e+05    8.25373e+04    7.33802e+03   -2.32568e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59696e+04    7.34146e+05    1.13820e+06   -7.82117e+04   -9.43478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30177e+04   -7.32005e+06    1.50243e+06   -5.81762e+06    9.36684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09852e+02   -2.24751e+02    5.20441e+01    5.80565e-06


DD  step 44659999  vol min/aver 0.726  load imb.: force  4.8%  pme mesh/force 0.576
           Step           Time
       44660000    89320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35793e+04    1.23576e+05    8.25008e+04    7.45384e+03   -2.35074e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56285e+04    7.34275e+05    1.13513e+06   -7.81594e+04   -9.43248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27415e+04   -7.31926e+06    1.50751e+06   -5.81175e+06    9.36858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10900e+02   -2.24450e+02   -3.60862e+01    5.84523e-06


DD  step 44664999  vol min/aver 0.719  load imb.: force  3.5%  pme mesh/force 0.570
           Step           Time
       44665000    89330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37409e+04    1.23493e+05    8.23986e+04    7.46079e+03   -2.33215e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55268e+04    7.32963e+05    1.13735e+06   -7.81880e+04   -9.43108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30484e+04   -7.31661e+06    1.50163e+06   -5.81498e+06    9.37023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09687e+02   -2.24614e+02    7.00996e+00    5.81701e-06


DD  step 44669999  vol min/aver 0.719  load imb.: force  3.3%  pme mesh/force 0.567
           Step           Time
       44670000    89340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35861e+04    1.23605e+05    8.24995e+04    7.27842e+03   -2.36997e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57339e+04    7.32970e+05    1.13451e+06   -7.81472e+04   -9.42818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29281e+04   -7.31692e+06    1.50473e+06   -5.81219e+06    9.37180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10327e+02   -2.24380e+02   -3.23460e+01    5.78663e-06


DD  step 44674999  vol min/aver 0.731  load imb.: force  3.3%  pme mesh/force 0.554
           Step           Time
       44675000    89350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38745e+04    1.23122e+05    8.19630e+04    7.38219e+03   -2.33833e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55587e+04    7.33273e+05    1.14523e+06   -7.82055e+04   -9.44137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29388e+04   -7.31962e+06    1.50437e+06   -5.81525e+06    9.37370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10252e+02   -2.24715e+02    6.52810e+01    5.82513e-06


DD  step 44679999  vol min/aver 0.728  load imb.: force  3.5%  pme mesh/force 0.568
           Step           Time
       44680000    89360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33786e+04    1.23358e+05    8.22955e+04    7.41335e+03   -2.36199e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55923e+04    7.33708e+05    1.13771e+06   -7.83406e+04   -9.43046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26576e+04   -7.31631e+06    1.50181e+06   -5.81451e+06    9.37535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09724e+02   -2.25491e+02    4.10645e+01    5.81464e-06


DD  step 44684999  vol min/aver 0.725  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       44685000    89370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29570e+04    1.21959e+05    8.23224e+04    7.28689e+03   -2.35258e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59891e+04    7.35022e+05    1.13898e+06   -7.81960e+04   -9.43769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30581e+04   -7.32183e+06    1.50354e+06   -5.81829e+06    9.37702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10082e+02   -2.24660e+02    4.17259e+01    5.86532e-06

Writing checkpoint, step 44687200 at Tue Jan 17 06:47:32 2023



DD  step 44689999  vol min/aver 0.723  load imb.: force  2.6%  pme mesh/force 0.579
           Step           Time
       44690000    89380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42104e+04    1.23360e+05    8.24444e+04    7.28213e+03   -2.35125e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55964e+04    7.33853e+05    1.13470e+06   -7.82373e+04   -9.42916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29564e+04   -7.31650e+06    1.50506e+06   -5.81144e+06    9.37865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10394e+02   -2.24897e+02   -8.59332e+00    5.86282e-06


DD  step 44694999  vol min/aver 0.725  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       44695000    89390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42730e+04    1.22793e+05    8.27327e+04    7.40206e+03   -2.35920e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56720e+04    7.32981e+05    1.13733e+06   -7.81834e+04   -9.43275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27832e+04   -7.31856e+06    1.50322e+06   -5.81534e+06    9.38037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10015e+02   -2.24588e+02   -2.06932e+01    5.80626e-06


DD  step 44699999  vol min/aver 0.731  load imb.: force  2.8%  pme mesh/force 0.548
           Step           Time
       44700000    89400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38416e+04    1.22504e+05    8.26550e+04    7.53741e+03   -2.33983e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56095e+04    7.32110e+05    1.13754e+06   -7.82389e+04   -9.43359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31314e+04   -7.32029e+06    1.50005e+06   -5.82025e+06    9.38201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09361e+02   -2.24906e+02    6.57623e-01    5.76363e-06


DD  step 44704999  vol min/aver 0.733  load imb.: force  3.7%  pme mesh/force 0.580
           Step           Time
       44705000    89410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34876e+04    1.23920e+05    8.21781e+04    7.46254e+03   -2.35724e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57856e+04    7.33849e+05    1.13931e+06   -7.82763e+04   -9.43617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27747e+04   -7.31925e+06    1.50318e+06   -5.81608e+06    9.38371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10006e+02   -2.25121e+02    2.28431e+01    5.81283e-06


DD  step 44709999  vol min/aver 0.737  load imb.: force  3.3%  pme mesh/force 0.549
           Step           Time
       44710000    89420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37454e+04    1.23157e+05    8.23353e+04    7.52158e+03   -2.35755e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57238e+04    7.33348e+05    1.13178e+06   -7.80724e+04   -9.42077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30598e+04   -7.31175e+06    1.50342e+06   -5.80833e+06    9.38533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10057e+02   -2.23952e+02   -4.76093e+01    5.84139e-06


DD  step 44714999  vol min/aver 0.731  load imb.: force  4.0%  pme mesh/force 0.571
           Step           Time
       44715000    89430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34478e+04    1.22656e+05    8.24139e+04    7.51830e+03   -2.33091e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56723e+04    7.33268e+05    1.13758e+06   -7.81488e+04   -9.43010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29797e+04   -7.31602e+06    1.50658e+06   -5.80944e+06    9.38702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10709e+02   -2.24390e+02   -4.43538e+00    5.81152e-06


DD  step 44719999  vol min/aver 0.733  load imb.: force  3.1%  pme mesh/force 0.556
           Step           Time
       44720000    89440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32194e+04    1.22868e+05    8.27679e+04    7.55133e+03   -2.33161e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56332e+04    7.33882e+05    1.13456e+06   -7.81468e+04   -9.43090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30717e+04   -7.31881e+06    1.50825e+06   -5.81057e+06    9.38864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11052e+02   -2.24378e+02   -2.22893e+01    5.79380e-06


DD  step 44724999  vol min/aver 0.722  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       44725000    89450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36208e+04    1.24279e+05    8.24529e+04    7.50462e+03   -2.32996e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58222e+04    7.34366e+05    1.13624e+06   -7.81856e+04   -9.42963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32480e+04   -7.31357e+06    1.50313e+06   -5.81045e+06    9.39046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09996e+02   -2.24600e+02    2.47481e+01    5.82057e-06


DD  step 44729999  vol min/aver 0.726  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       44730000    89460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28813e+04    1.23463e+05    8.27756e+04    7.38041e+03   -2.35161e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54756e+04    7.34483e+05    1.12988e+06   -7.80971e+04   -9.42494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32826e+04   -7.31694e+06    1.50591e+06   -5.81102e+06    9.39199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10571e+02   -2.24093e+02   -8.45026e+01    5.83478e-06


DD  step 44734999  vol min/aver 0.736  load imb.: force  2.2%  pme mesh/force 0.551
           Step           Time
       44735000    89470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29371e+04    1.23426e+05    8.20465e+04    7.45704e+03   -2.32110e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59747e+04    7.34449e+05    1.13027e+06   -7.81727e+04   -9.42244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31186e+04   -7.31415e+06    1.50304e+06   -5.81111e+06    9.39370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09977e+02   -2.24526e+02   -5.62383e+01    5.75884e-06


DD  step 44739999  vol min/aver 0.728  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       44740000    89480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29776e+04    1.23800e+05    8.25697e+04    7.35647e+03   -2.36980e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58084e+04    7.33969e+05    1.13383e+06   -7.81975e+04   -9.42965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28209e+04   -7.31842e+06    1.50538e+06   -5.81304e+06    9.39536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10461e+02   -2.24669e+02   -1.16019e+01    5.84613e-06


DD  step 44744999  vol min/aver 0.732  load imb.: force  2.5%  pme mesh/force 0.548
           Step           Time
       44745000    89490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33630e+04    1.23081e+05    8.25025e+04    7.32991e+03   -2.35708e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58556e+04    7.33921e+05    1.13811e+06   -7.81919e+04   -9.43647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30138e+04   -7.32105e+06    1.50294e+06   -5.81812e+06    9.39716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09957e+02   -2.24637e+02    9.91435e+00    5.77370e-06


DD  step 44749999  vol min/aver 0.721  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       44750000    89500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33302e+04    1.22729e+05    8.17538e+04    7.43122e+03   -2.32960e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56370e+04    7.33564e+05    1.14016e+06   -7.83218e+04   -9.44022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27124e+04   -7.32451e+06    1.49806e+06   -5.82645e+06    9.39879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08952e+02   -2.25383e+02    1.20786e+00    5.75953e-06


DD  step 44754999  vol min/aver 0.737  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       44755000    89510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40143e+04    1.23110e+05    8.21833e+04    7.45394e+03   -2.32468e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55233e+04    7.32842e+05    1.13842e+06   -7.82591e+04   -9.43308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29718e+04   -7.31807e+06    1.50099e+06   -5.81708e+06    9.40055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09555e+02   -2.25023e+02    1.68598e+01    5.79471e-06


DD  step 44759999  vol min/aver 0.728  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       44760000    89520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33369e+04    1.22860e+05    8.23844e+04    7.53628e+03   -2.35742e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55103e+04    7.34413e+05    1.14126e+06   -7.82354e+04   -9.43240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27194e+04   -7.31419e+06    1.50014e+06   -5.81405e+06    9.40213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09380e+02   -2.24886e+02    6.03734e+01    5.80894e-06


DD  step 44764999  vol min/aver 0.717  load imb.: force  3.3%  pme mesh/force 0.564
           Step           Time
       44765000    89530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41732e+04    1.22866e+05    8.25858e+04    7.57562e+03   -2.34858e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54038e+04    7.33425e+05    1.13362e+06   -7.81775e+04   -9.42597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33288e+04   -7.31465e+06    1.50375e+06   -5.81089e+06    9.40375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10125e+02   -2.24554e+02   -3.35725e+01    5.85145e-06


DD  step 44769999  vol min/aver 0.726  load imb.: force  4.3%  pme mesh/force 0.575
           Step           Time
       44770000    89540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36955e+04    1.23650e+05    8.23964e+04    7.48125e+03   -2.33614e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53204e+04    7.32905e+05    1.13623e+06   -7.81868e+04   -9.42977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32898e+04   -7.31635e+06    1.50345e+06   -5.81290e+06    9.40547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10062e+02   -2.24607e+02   -1.22173e+01    5.78026e-06


DD  step 44774999  vol min/aver 0.728  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       44775000    89550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33499e+04    1.23181e+05    8.18403e+04    7.11954e+03   -2.33755e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58059e+04    7.34256e+05    1.13814e+06   -7.81802e+04   -9.43577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27425e+04   -7.32090e+06    1.50691e+06   -5.81399e+06    9.40712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10776e+02   -2.24570e+02    3.17824e+00    5.76488e-06


DD  step 44779999  vol min/aver 0.736  load imb.: force  3.3%  pme mesh/force 0.551
           Step           Time
       44780000    89560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33893e+04    1.23545e+05    8.23315e+04    7.26966e+03   -2.33194e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58841e+04    7.35220e+05    1.13103e+06   -7.82304e+04   -9.42477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27778e+04   -7.31487e+06    1.50659e+06   -5.80829e+06    9.40882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10710e+02   -2.24858e+02   -1.49512e+01    5.83307e-06


DD  step 44784999  vol min/aver 0.713  load imb.: force  3.2%  pme mesh/force 0.575
           Step           Time
       44785000    89570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37868e+04    1.23111e+05    8.22972e+04    7.33114e+03   -2.37045e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53433e+04    7.35238e+05    1.13744e+06   -7.81920e+04   -9.43056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31685e+04   -7.31474e+06    1.50550e+06   -5.80924e+06    9.41066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10486e+02   -2.24637e+02    2.86578e+01    5.81714e-06


DD  step 44789999  vol min/aver 0.733  load imb.: force  2.4%  pme mesh/force 0.562
           Step           Time
       44790000    89580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34397e+04    1.22823e+05    8.24971e+04    7.54807e+03   -2.33576e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54756e+04    7.34023e+05    1.13698e+06   -7.81847e+04   -9.43152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33955e+04   -7.31688e+06    1.50189e+06   -5.81498e+06    9.41227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09742e+02   -2.24595e+02   -2.29941e+00    5.77592e-06


DD  step 44794999  vol min/aver 0.738  load imb.: force  2.1%  pme mesh/force 0.546
           Step           Time
       44795000    89590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32320e+04    1.22651e+05    8.22283e+04    7.36779e+03   -2.32919e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54001e+04    7.35106e+05    1.13174e+06   -7.81424e+04   -9.42882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30120e+04   -7.31952e+06    1.50211e+06   -5.81742e+06    9.41392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09786e+02   -2.24352e+02   -7.07305e+01    5.78734e-06


DD  step 44799999  vol min/aver 0.743  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       44800000    89600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37256e+04    1.23401e+05    8.22620e+04    7.50792e+03   -2.32949e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55852e+04    7.33990e+05    1.13323e+06   -7.82162e+04   -9.43201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31719e+04   -7.32065e+06    1.50386e+06   -5.81679e+06    9.41572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10148e+02   -2.24776e+02   -1.54090e+01    5.76982e-06


DD  step 44804999  vol min/aver 0.727  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       44805000    89610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38382e+04    1.23661e+05    8.21433e+04    7.55217e+03   -2.29561e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52808e+04    7.33591e+05    1.13820e+06   -7.81917e+04   -9.43625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29504e+04   -7.32018e+06    1.49936e+06   -5.82082e+06    9.41743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09220e+02   -2.24636e+02   -4.89710e+01    5.82442e-06


DD  step 44809999  vol min/aver 0.721  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       44810000    89620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30412e+04    1.23223e+05    8.22936e+04    7.30965e+03   -2.33968e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58931e+04    7.34957e+05    1.13920e+06   -7.81238e+04   -9.43411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30568e+04   -7.31666e+06    1.50667e+06   -5.80999e+06    9.41895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10727e+02   -2.24246e+02    3.42416e+01    5.79961e-06


DD  step 44814999  vol min/aver 0.722  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       44815000    89630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27934e+04    1.23286e+05    8.19329e+04    7.31489e+03   -2.33568e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58552e+04    7.33556e+05    1.13193e+06   -7.82280e+04   -9.42767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25809e+04   -7.32001e+06    1.50496e+06   -5.81505e+06    9.42070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10374e+02   -2.24844e+02   -2.69834e+01    5.77192e-06


DD  step 44819999  vol min/aver 0.728  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       44820000    89640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36347e+04    1.22333e+05    8.28330e+04    7.61786e+03   -2.31267e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58968e+04    7.34824e+05    1.13401e+06   -7.81682e+04   -9.42894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28430e+04   -7.31624e+06    1.50360e+06   -5.81264e+06    9.42244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10093e+02   -2.24501e+02   -7.86476e+00    5.76716e-06

Writing checkpoint, step 44823300 at Tue Jan 17 07:02:32 2023



DD  step 44824999  vol min/aver 0.728  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       44825000    89650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30666e+04    1.22786e+05    8.24927e+04    7.46383e+03   -2.30802e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57029e+04    7.34074e+05    1.13558e+06   -7.81393e+04   -9.43206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31596e+04   -7.31895e+06    1.50312e+06   -5.81584e+06    9.42406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09994e+02   -2.24335e+02   -3.08176e+01    5.79941e-06


DD  step 44829999  vol min/aver 0.724  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       44830000    89660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32859e+04    1.22936e+05    8.22229e+04    7.63445e+03   -2.32661e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56597e+04    7.34226e+05    1.13781e+06   -7.82317e+04   -9.43009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30194e+04   -7.31479e+06    1.50078e+06   -5.81401e+06    9.42582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09511e+02   -2.24865e+02    2.18462e+01    5.77507e-06


DD  step 44834999  vol min/aver 0.714  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       44835000    89670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39987e+04    1.23753e+05    8.22618e+04    7.58425e+03   -2.33078e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56515e+04    7.33633e+05    1.14156e+06   -7.81832e+04   -9.42975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30652e+04   -7.30974e+06    1.50424e+06   -5.80550e+06    9.42743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10225e+02   -2.24587e+02    5.76973e+01    5.82503e-06


DD  step 44839999  vol min/aver 0.715  load imb.: force  3.4%  pme mesh/force 0.567
           Step           Time
       44840000    89680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35765e+04    1.22529e+05    8.22830e+04    7.37802e+03   -2.29076e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54901e+04    7.33995e+05    1.13076e+06   -7.81620e+04   -9.42682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31601e+04   -7.31872e+06    1.50087e+06   -5.81785e+06    9.42913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09530e+02   -2.24465e+02   -8.39953e+01    5.78794e-06


DD  step 44844999  vol min/aver 0.728  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       44845000    89690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35090e+04    1.22952e+05    8.23443e+04    7.49650e+03   -2.33053e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56716e+04    7.34293e+05    1.13556e+06   -7.82019e+04   -9.42797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28559e+04   -7.31479e+06    1.50517e+06   -5.80962e+06    9.43076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10417e+02   -2.24694e+02   -3.66228e+00    5.84693e-06


DD  step 44849999  vol min/aver 0.742  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       44850000    89700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33240e+04    1.22298e+05    8.24957e+04    7.44437e+03   -2.35810e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59532e+04    7.34224e+05    1.13952e+06   -7.83447e+04   -9.43494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27568e+04   -7.31885e+06    1.50324e+06   -5.81561e+06    9.43256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10020e+02   -2.25515e+02    7.90864e+01    5.81486e-06


DD  step 44854999  vol min/aver 0.727  load imb.: force  2.8%  pme mesh/force 0.548
           Step           Time
       44855000    89710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31315e+04    1.22799e+05    8.23799e+04    7.39085e+03   -2.33691e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56605e+04    7.35265e+05    1.13713e+06   -7.81742e+04   -9.43715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26816e+04   -7.32225e+06    1.50395e+06   -5.81830e+06    9.43422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10167e+02   -2.24535e+02   -3.88245e+00    5.83039e-06


DD  step 44859999  vol min/aver 0.722  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       44860000    89720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32518e+04    1.23217e+05    8.27904e+04    7.41403e+03   -2.34583e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56601e+04    7.34511e+05    1.13517e+06   -7.81772e+04   -9.43038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26434e+04   -7.31735e+06    1.50487e+06   -5.81249e+06    9.43592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10355e+02   -2.24552e+02    1.64917e+01    5.77611e-06


DD  step 44864999  vol min/aver 0.717  load imb.: force  3.2%  pme mesh/force 0.572
           Step           Time
       44865000    89730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32621e+04    1.22907e+05    8.24900e+04    7.38383e+03   -2.31275e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58473e+04    7.34390e+05    1.14068e+06   -7.82493e+04   -9.43830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28614e+04   -7.31985e+06    1.50790e+06   -5.81194e+06    9.43756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10981e+02   -2.24966e+02    7.13581e+01    5.85405e-06


DD  step 44869999  vol min/aver 0.737  load imb.: force  4.0%  pme mesh/force 0.574
           Step           Time
       44870000    89740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34155e+04    1.23428e+05    8.24677e+04    7.38672e+03   -2.32555e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55478e+04    7.33182e+05    1.13975e+06   -7.80720e+04   -9.43587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28969e+04   -7.31912e+06    1.50169e+06   -5.81743e+06    9.43927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09699e+02   -2.23949e+02   -1.97442e+01    5.88850e-06


DD  step 44874999  vol min/aver 0.740  load imb.: force  3.3%  pme mesh/force 0.559
           Step           Time
       44875000    89750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30856e+04    1.22721e+05    8.23465e+04    7.33012e+03   -2.33002e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57077e+04    7.34283e+05    1.13885e+06   -7.81196e+04   -9.43699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29639e+04   -7.32112e+06    1.50228e+06   -5.81884e+06    9.44091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09822e+02   -2.24222e+02    1.11323e+01    5.80990e-06


DD  step 44879999  vol min/aver 0.740  load imb.: force  1.9%  pme mesh/force 0.549
           Step           Time
       44880000    89760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38531e+04    1.22843e+05    8.22751e+04    7.41313e+03   -2.33635e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57891e+04    7.33792e+05    1.13788e+06   -7.83012e+04   -9.43589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28980e+04   -7.32082e+06    1.50252e+06   -5.81830e+06    9.44272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09870e+02   -2.25264e+02    1.64812e+01    5.81850e-06


DD  step 44884999  vol min/aver 0.738  load imb.: force  4.1%  pme mesh/force 0.586
           Step           Time
       44885000    89770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37535e+04    1.22641e+05    8.27637e+04    7.31885e+03   -2.32864e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57280e+04    7.34176e+05    1.13618e+06   -7.82937e+04   -9.43458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30540e+04   -7.32055e+06    1.50455e+06   -5.81600e+06    9.44450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10289e+02   -2.25221e+02    1.69654e+01    5.78430e-06


DD  step 44889999  vol min/aver 0.733  load imb.: force  3.3%  pme mesh/force 0.554
           Step           Time
       44890000    89780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31578e+04    1.23382e+05    8.21645e+04    7.45636e+03   -2.29907e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57138e+04    7.35617e+05    1.13611e+06   -7.81257e+04   -9.42861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27434e+04   -7.31339e+06    1.50480e+06   -5.80858e+06    9.44614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10341e+02   -2.24257e+02    1.87809e+01    5.80373e-06


DD  step 44894999  vol min/aver 0.737  load imb.: force  2.3%  pme mesh/force 0.550
           Step           Time
       44895000    89790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34431e+04    1.22955e+05    8.24624e+04    7.38723e+03   -2.30876e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55639e+04    7.34953e+05    1.14277e+06   -7.80505e+04   -9.43787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31448e+04   -7.31633e+06    1.50438e+06   -5.81195e+06    9.44781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10255e+02   -2.23826e+02    1.33380e+01    5.80655e-06


DD  step 44899999  vol min/aver 0.742  load imb.: force  2.7%  pme mesh/force 0.547
           Step           Time
       44900000    89800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35435e+04    1.23807e+05    8.21274e+04    7.31984e+03   -2.33107e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53965e+04    7.33820e+05    1.13712e+06   -7.81694e+04   -9.43003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31384e+04   -7.31524e+06    1.50188e+06   -5.81336e+06    9.44956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09739e+02   -2.24508e+02   -1.16582e+01    5.82947e-06


DD  step 44904999  vol min/aver 0.721  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       44905000    89810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35530e+04    1.24460e+05    8.24655e+04    7.50369e+03   -2.31940e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53600e+04    7.33884e+05    1.13673e+06   -7.81695e+04   -9.43594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33047e+04   -7.32005e+06    1.50270e+06   -5.81735e+06    9.45135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09907e+02   -2.24508e+02   -4.80485e+01    5.79565e-06


DD  step 44909999  vol min/aver 0.715  load imb.: force  2.1%  pme mesh/force 0.556
           Step           Time
       44910000    89820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31367e+04    1.24093e+05    8.20755e+04    7.32097e+03   -2.33167e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55670e+04    7.33753e+05    1.13521e+06   -7.82294e+04   -9.42927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33201e+04   -7.31634e+06    1.50331e+06   -5.81303e+06    9.45289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10034e+02   -2.24852e+02    9.76231e+00    5.82509e-06


DD  step 44914999  vol min/aver 0.727  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       44915000    89830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30430e+04    1.23161e+05    8.20864e+04    7.34475e+03   -2.29967e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58086e+04    7.35423e+05    1.13899e+06   -7.82621e+04   -9.44096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28856e+04   -7.32348e+06    1.50113e+06   -5.82236e+06    9.45464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09583e+02   -2.25040e+02    5.11240e+01    5.78220e-06


DD  step 44919999  vol min/aver 0.726  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       44920000    89840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36861e+04    1.22777e+05    8.21133e+04    7.45241e+03   -2.29200e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54687e+04    7.34116e+05    1.13766e+06   -7.81476e+04   -9.43378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34475e+04   -7.31813e+06    1.50337e+06   -5.81476e+06    9.45626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10046e+02   -2.24382e+02   -6.79932e+00    5.86028e-06


DD  step 44924999  vol min/aver 0.720  load imb.: force  2.0%  pme mesh/force 0.552
           Step           Time
       44925000    89850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35632e+04    1.23558e+05    8.21156e+04    7.35678e+03   -2.34295e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57729e+04    7.34664e+05    1.13268e+06   -7.82366e+04   -9.42768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32898e+04   -7.31634e+06    1.50144e+06   -5.81490e+06    9.45800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09649e+02   -2.24894e+02   -1.06052e+01    5.83670e-06


DD  step 44929999  vol min/aver 0.719  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       44930000    89860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39246e+04    1.24391e+05    8.20546e+04    7.12858e+03   -2.34103e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55943e+04    7.34453e+05    1.13941e+06   -7.82220e+04   -9.43360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27466e+04   -7.31553e+06    1.50376e+06   -5.81178e+06    9.45983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10126e+02   -2.24809e+02    3.01580e+01    5.82091e-06


DD  step 44934999  vol min/aver 0.726  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       44935000    89870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28574e+04    1.23187e+05    8.26372e+04    7.43123e+03   -2.33697e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57801e+04    7.34666e+05    1.13601e+06   -7.81851e+04   -9.43154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28660e+04   -7.31766e+06    1.50106e+06   -5.81660e+06    9.46143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09570e+02   -2.24598e+02    5.89081e+00    5.79047e-06


DD  step 44939999  vol min/aver 0.724  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       44940000    89880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35559e+04    1.22696e+05    8.21885e+04    7.28963e+03   -2.34257e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57079e+04    7.34821e+05    1.13922e+06   -7.82258e+04   -9.43957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27774e+04   -7.32296e+06    1.50299e+06   -5.81996e+06    9.46316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09968e+02   -2.24831e+02    3.07029e+01    5.82339e-06


DD  step 44944999  vol min/aver 0.718  load imb.: force  2.0%  pme mesh/force 0.573
           Step           Time
       44945000    89890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28192e+04    1.24107e+05    8.24751e+04    7.34850e+03   -2.32691e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57519e+04    7.33751e+05    1.13764e+06   -7.81641e+04   -9.43182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29457e+04   -7.31641e+06    1.50565e+06   -5.81076e+06    9.46480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10517e+02   -2.24477e+02    3.62997e+01    5.86258e-06


DD  step 44949999  vol min/aver 0.727  load imb.: force  2.6%  pme mesh/force 0.556
           Step           Time
       44950000    89900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32096e+04    1.23574e+05    8.21483e+04    7.38540e+03   -2.36123e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56666e+04    7.35388e+05    1.13882e+06   -7.80708e+04   -9.43334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32583e+04   -7.31558e+06    1.50657e+06   -5.80901e+06    9.46647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10706e+02   -2.23943e+02   -1.18626e+00    5.80981e-06


DD  step 44954999  vol min/aver 0.730  load imb.: force  3.1%  pme mesh/force 0.551
           Step           Time
       44955000    89910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38835e+04    1.24182e+05    8.24202e+04    7.49597e+03   -2.33756e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53244e+04    7.32527e+05    1.13549e+06   -7.81736e+04   -9.42933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29476e+04   -7.31661e+06    1.50672e+06   -5.80989e+06    9.46818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10736e+02   -2.24532e+02   -5.49224e+01    5.80729e-06

Writing checkpoint, step 44959500 at Tue Jan 17 07:17:32 2023



DD  step 44959999  vol min/aver 0.723  load imb.: force  3.3%  pme mesh/force 0.557
           Step           Time
       44960000    89920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31942e+04    1.23122e+05    8.27626e+04    7.58295e+03   -2.36471e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58336e+04    7.32708e+05    1.13909e+06   -7.82143e+04   -9.43333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30120e+04   -7.31789e+06    1.50403e+06   -5.81386e+06    9.46982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10182e+02   -2.24765e+02    4.34299e+01    5.85615e-06


DD  step 44964999  vol min/aver 0.725  load imb.: force  3.1%  pme mesh/force 0.555
           Step           Time
       44965000    89930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33045e+04    1.23760e+05    8.24428e+04    7.41730e+03   -2.33797e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56881e+04    7.34065e+05    1.13566e+06   -7.81800e+04   -9.43357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25281e+04   -7.32026e+06    1.50448e+06   -5.81578e+06    9.47154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10275e+02   -2.24568e+02    5.55760e+00    5.87694e-06


DD  step 44969999  vol min/aver 0.730  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       44970000    89940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37786e+04    1.24083e+05    8.23122e+04    7.15332e+03   -2.33994e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54795e+04    7.34300e+05    1.13613e+06   -7.81938e+04   -9.43026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29996e+04   -7.31562e+06    1.50413e+06   -5.81149e+06    9.47328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10203e+02   -2.24648e+02    4.20258e-01    5.83687e-06


DD  step 44974999  vol min/aver 0.720  load imb.: force  2.3%  pme mesh/force 0.557
           Step           Time
       44975000    89950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27794e+04    1.23232e+05    8.25951e+04    7.28851e+03   -2.33780e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57010e+04    7.34599e+05    1.13751e+06   -7.82957e+04   -9.43554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25197e+04   -7.32099e+06    1.50163e+06   -5.81936e+06    9.47494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09688e+02   -2.25233e+02    5.82769e+01    5.79422e-06


DD  step 44979999  vol min/aver 0.722  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       44980000    89960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32368e+04    1.22613e+05    8.26236e+04    7.33797e+03   -2.33203e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58746e+04    7.34949e+05    1.13225e+06   -7.82299e+04   -9.42998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31396e+04   -7.31950e+06    1.50648e+06   -5.81302e+06    9.47650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10688e+02   -2.24855e+02    5.30199e+00    5.90111e-06


DD  step 44984999  vol min/aver 0.723  load imb.: force  2.2%  pme mesh/force 0.548
           Step           Time
       44985000    89970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35209e+04    1.23923e+05    8.26339e+04    7.34121e+03   -2.36802e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55476e+04    7.33876e+05    1.13894e+06   -7.81619e+04   -9.43469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31831e+04   -7.31756e+06    1.50204e+06   -5.81552e+06    9.47827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09772e+02   -2.24465e+02    1.06682e+01    5.80410e-06


DD  step 44989999  vol min/aver 0.712  load imb.: force  3.7%  pme mesh/force 0.572
           Step           Time
       44990000    89980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33304e+04    1.24241e+05    8.29693e+04    7.51135e+03   -2.35507e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57692e+04    7.33786e+05    1.13867e+06   -7.81713e+04   -9.43309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28161e+04   -7.31572e+06    1.50631e+06   -5.80941e+06    9.47995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10653e+02   -2.24519e+02    4.65885e+01    5.82526e-06


DD  step 44994999  vol min/aver 0.712  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       44995000    89990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37609e+04    1.23789e+05    8.16427e+04    7.65059e+03   -2.31251e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56145e+04    7.33806e+05    1.14440e+06   -7.81291e+04   -9.44117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33537e+04   -7.31841e+06    1.50275e+06   -5.81566e+06    9.48171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09919e+02   -2.24276e+02    5.17768e+01    5.82680e-06


DD  step 44999999  vol min/aver 0.717  load imb.: force  3.6%  pme mesh/force 0.573
           Step           Time
       45000000    90000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30717e+04    1.23295e+05    8.23662e+04    7.50217e+03   -2.34848e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55179e+04    7.35069e+05    1.14068e+06   -7.81508e+04   -9.43780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30538e+04   -7.31888e+06    1.50038e+06   -5.81850e+06    9.48333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09431e+02   -2.24401e+02    2.38624e+01    5.85914e-06


DD  step 45004999  vol min/aver 0.729  load imb.: force  2.1%  pme mesh/force 0.569
           Step           Time
       45005000    90010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36878e+04    1.22007e+05    8.23121e+04    7.46948e+03   -2.35030e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57312e+04    7.34343e+05    1.13754e+06   -7.81671e+04   -9.43564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28055e+04   -7.32142e+06    1.50072e+06   -5.82069e+06    9.48501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09500e+02   -2.24495e+02   -1.56379e+01    5.86665e-06


DD  step 45009999  vol min/aver 0.721  load imb.: force  2.6%  pme mesh/force 0.549
           Step           Time
       45010000    90020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35848e+04    1.24112e+05    8.18204e+04    7.37930e+03   -2.31284e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56441e+04    7.33133e+05    1.13753e+06   -7.81288e+04   -9.42857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30513e+04   -7.31357e+06    1.50478e+06   -5.80880e+06    9.48673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10336e+02   -2.24275e+02   -2.07243e+01    5.84610e-06


DD  step 45014999  vol min/aver 0.721  load imb.: force  2.5%  pme mesh/force 0.547
           Step           Time
       45015000    90030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33082e+04    1.23990e+05    8.25109e+04    7.37441e+03   -2.33904e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56135e+04    7.34073e+05    1.13868e+06   -7.82039e+04   -9.43843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29065e+04   -7.32157e+06    1.50107e+06   -5.82050e+06    9.48850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09572e+02   -2.24705e+02    1.16857e+01    5.80161e-06


DD  step 45019999  vol min/aver 0.707  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       45020000    90040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33568e+04    1.23059e+05    8.25631e+04    7.44764e+03   -2.34603e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57239e+04    7.33529e+05    1.13975e+06   -7.82379e+04   -9.43882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31925e+04   -7.32189e+06    1.50075e+06   -5.82115e+06    9.49011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09505e+02   -2.24901e+02    6.81594e+01    5.86680e-06


DD  step 45024999  vol min/aver 0.720  load imb.: force  2.7%  pme mesh/force 0.548
           Step           Time
       45025000    90050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28717e+04    1.23406e+05    8.22658e+04    7.25373e+03   -2.32912e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57493e+04    7.33760e+05    1.13387e+06   -7.82964e+04   -9.42785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26620e+04   -7.31760e+06    1.50340e+06   -5.81420e+06    9.49166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10053e+02   -2.25237e+02   -5.50473e+00    5.81480e-06


DD  step 45029999  vol min/aver 0.715  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       45030000    90060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.43649e+04    1.23605e+05    8.25283e+04    7.45274e+03   -2.36820e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53711e+04    7.32148e+05    1.13057e+06   -7.82101e+04   -9.42019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29135e+04   -7.31313e+06    1.50350e+06   -5.80963e+06    9.49338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10072e+02   -2.24741e+02   -7.56181e+01    5.83836e-06


DD  step 45034999  vol min/aver 0.730  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       45035000    90070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40167e+04    1.23662e+05    8.19780e+04    7.26693e+03   -2.33966e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56026e+04    7.32873e+05    1.13482e+06   -7.82288e+04   -9.42477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26824e+04   -7.31349e+06    1.50370e+06   -5.80979e+06    9.49515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10114e+02   -2.24848e+02   -1.27514e+01    5.80989e-06


DD  step 45039999  vol min/aver 0.731  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       45040000    90080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30817e+04    1.23839e+05    8.23522e+04    7.52349e+03   -2.33442e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55246e+04    7.31974e+05    1.13971e+06   -7.82309e+04   -9.43540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30475e+04   -7.31992e+06    1.50316e+06   -5.81676e+06    9.49680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10003e+02   -2.24861e+02    5.45962e+01    5.78463e-06


DD  step 45044999  vol min/aver 0.710  load imb.: force  3.5%  pme mesh/force 0.561
           Step           Time
       45045000    90090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34225e+04    1.23254e+05    8.23517e+04    7.42611e+03   -2.36843e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53879e+04    7.33211e+05    1.13571e+06   -7.81781e+04   -9.42748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28472e+04   -7.31573e+06    1.50349e+06   -5.81224e+06    9.49847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10071e+02   -2.24558e+02    2.57200e+01    5.84520e-06


DD  step 45049999  vol min/aver 0.712  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       45050000    90100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35155e+04    1.22067e+05    8.22099e+04    7.33737e+03   -2.34759e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59069e+04    7.33680e+05    1.13813e+06   -7.82441e+04   -9.43405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32732e+04   -7.31965e+06    1.50231e+06   -5.81734e+06    9.50012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09828e+02   -2.24936e+02    5.35617e+01    5.74843e-06


DD  step 45054999  vol min/aver 0.717  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       45055000    90110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37824e+04    1.23397e+05    8.19114e+04    7.69321e+03   -2.35897e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56104e+04    7.34465e+05    1.13630e+06   -7.80864e+04   -9.42387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31497e+04   -7.30923e+06    1.50345e+06   -5.80578e+06    9.50188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10063e+02   -2.24031e+02   -1.49261e+01    5.84604e-06


DD  step 45059999  vol min/aver 0.731  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       45060000    90120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38321e+04    1.23808e+05    8.24793e+04    7.31732e+03   -2.34410e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54078e+04    7.33227e+05    1.12969e+06   -7.81800e+04   -9.42448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29697e+04   -7.31737e+06    1.50306e+06   -5.81432e+06    9.50359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09982e+02   -2.24569e+02   -7.25367e+01    5.78848e-06


DD  step 45064999  vol min/aver 0.729  load imb.: force  4.7%  pme mesh/force 0.589
           Step           Time
       45065000    90130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35728e+04    1.23752e+05    8.20811e+04    7.51117e+03   -2.36321e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52800e+04    7.33637e+05    1.13732e+06   -7.82045e+04   -9.43155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28314e+04   -7.31740e+06    1.50355e+06   -5.81386e+06    9.50518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10083e+02   -2.24709e+02    1.46350e+01    5.80335e-06


DD  step 45069999  vol min/aver 0.721  load imb.: force  3.4%  pme mesh/force 0.579
           Step           Time
       45070000    90140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35644e+04    1.22382e+05    8.21980e+04    7.27954e+03   -2.34563e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58908e+04    7.34443e+05    1.13338e+06   -7.82549e+04   -9.42933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27035e+04   -7.31920e+06    1.50261e+06   -5.81659e+06    9.50693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09889e+02   -2.24998e+02   -1.86705e+00    5.86023e-06


DD  step 45074999  vol min/aver 0.722  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       45075000    90150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38155e+04    1.21936e+05    8.21591e+04    7.41113e+03   -2.33873e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54316e+04    7.33523e+05    1.13430e+06   -7.81900e+04   -9.42968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29388e+04   -7.31974e+06    1.50396e+06   -5.81578e+06    9.50858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10168e+02   -2.24626e+02   -3.81877e+01    5.79109e-06


DD  step 45079999  vol min/aver 0.730  load imb.: force  3.4%  pme mesh/force 0.555
           Step           Time
       45080000    90160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37228e+04    1.22760e+05    8.26110e+04    7.36975e+03   -2.35055e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56860e+04    7.34061e+05    1.13644e+06   -7.81547e+04   -9.43036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28636e+04   -7.31651e+06    1.50316e+06   -5.81335e+06    9.51037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10002e+02   -2.24423e+02   -5.79099e+00    5.82122e-06


DD  step 45084999  vol min/aver 0.718  load imb.: force  3.2%  pme mesh/force 0.561
           Step           Time
       45085000    90170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31706e+04    1.23418e+05    8.21863e+04    7.43448e+03   -2.33731e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57667e+04    7.34028e+05    1.13157e+06   -7.82031e+04   -9.42446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35007e+04   -7.31496e+06    1.50136e+06   -5.81361e+06    9.51204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09631e+02   -2.24701e+02   -1.73655e+01    5.78664e-06


DD  step 45089999  vol min/aver 0.721  load imb.: force  2.3%  pme mesh/force 0.546
           Step           Time
       45090000    90180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31832e+04    1.24388e+05    8.21335e+04    7.58984e+03   -2.34624e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56995e+04    7.33768e+05    1.13830e+06   -7.81969e+04   -9.43721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31374e+04   -7.32068e+06    1.50566e+06   -5.81501e+06    9.51371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10519e+02   -2.24666e+02    3.21400e+01    5.88864e-06


DD  step 45094999  vol min/aver 0.715  load imb.: force  3.0%  pme mesh/force 0.547
           Step           Time
       45095000    90190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31771e+04    1.22374e+05    8.23504e+04    7.34551e+03   -2.34590e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57846e+04    7.34557e+05    1.13572e+06   -7.82146e+04   -9.43153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28685e+04   -7.31902e+06    1.50124e+06   -5.81778e+06    9.51537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09607e+02   -2.24767e+02    1.54766e+01    5.79056e-06

Writing checkpoint, step 45095550 at Tue Jan 17 07:32:32 2023



DD  step 45099999  vol min/aver 0.730  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       45100000    90200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34762e+04    1.23413e+05    8.25969e+04    7.22197e+03   -2.36472e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58505e+04    7.33260e+05    1.13833e+06   -7.82003e+04   -9.43328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28246e+04   -7.31816e+06    1.50449e+06   -5.81368e+06    9.51712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10277e+02   -2.24685e+02    5.18394e+01    5.83339e-06


DD  step 45104999  vol min/aver 0.740  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       45105000    90210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32677e+04    1.22830e+05    8.22348e+04    7.33448e+03   -2.35092e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58990e+04    7.35036e+05    1.13667e+06   -7.81689e+04   -9.43325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32369e+04   -7.31842e+06    1.50251e+06   -5.81591e+06    9.51881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09869e+02   -2.24504e+02    2.47010e+01    5.82912e-06


DD  step 45109999  vol min/aver 0.735  load imb.: force  2.6%  pme mesh/force 0.551
           Step           Time
       45110000    90220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32518e+04    1.23844e+05    8.24372e+04    7.41290e+03   -2.35548e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58942e+04    7.33852e+05    1.13524e+06   -7.82494e+04   -9.43196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29484e+04   -7.31888e+06    1.50544e+06   -5.81344e+06    9.52043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10473e+02   -2.24967e+02    4.54376e+01    5.80693e-06


DD  step 45114999  vol min/aver 0.726  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       45115000    90230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33568e+04    1.22702e+05    8.20875e+04    7.30985e+03   -2.33954e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54373e+04    7.33971e+05    1.13654e+06   -7.81673e+04   -9.43096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25346e+04   -7.31859e+06    1.50407e+06   -5.81452e+06    9.52213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10190e+02   -2.24495e+02   -8.37468e+00    5.87650e-06


DD  step 45119999  vol min/aver 0.699  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       45120000    90240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40010e+04    1.23230e+05    8.25016e+04    7.34334e+03   -2.33600e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55550e+04    7.33625e+05    1.13323e+06   -7.81079e+04   -9.42838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28301e+04   -7.31754e+06    1.50112e+06   -5.81641e+06    9.52390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09583e+02   -2.24155e+02   -4.79140e+01    5.86667e-06


DD  step 45124999  vol min/aver 0.728  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       45125000    90250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34967e+04    1.23938e+05    8.22754e+04    7.27801e+03   -2.32287e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56654e+04    7.33831e+05    1.13588e+06   -7.80625e+04   -9.42808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32612e+04   -7.31374e+06    1.50439e+06   -5.80935e+06    9.52566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10256e+02   -2.23895e+02   -1.84082e+01    5.76898e-06


DD  step 45129999  vol min/aver 0.717  load imb.: force  4.4%  pme mesh/force 0.586
           Step           Time
       45130000    90260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33008e+04    1.23734e+05    8.23550e+04    7.48651e+03   -2.34558e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55013e+04    7.33817e+05    1.13454e+06   -7.81412e+04   -9.43011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28434e+04   -7.31813e+06    1.50365e+06   -5.81448e+06    9.52720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10105e+02   -2.24346e+02   -1.84746e+01    5.81446e-06


DD  step 45134999  vol min/aver 0.711  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       45135000    90270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39424e+04    1.24009e+05    8.24555e+04    7.45004e+03   -2.36132e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56769e+04    7.34244e+05    1.13635e+06   -7.81962e+04   -9.42781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30106e+04   -7.31248e+06    1.50219e+06   -5.81029e+06    9.52896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09803e+02   -2.24661e+02   -2.41245e+00    5.80817e-06


DD  step 45139999  vol min/aver 0.728  load imb.: force  4.1%  pme mesh/force 0.568
           Step           Time
       45140000    90280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32922e+04    1.24440e+05    8.25642e+04    7.32438e+03   -2.34317e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54729e+04    7.33033e+05    1.13550e+06   -7.81615e+04   -9.42691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28590e+04   -7.31402e+06    1.50111e+06   -5.81291e+06    9.53056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09580e+02   -2.24462e+02   -3.18378e+01    5.83854e-06


DD  step 45144999  vol min/aver 0.732  load imb.: force  3.0%  pme mesh/force 0.582
           Step           Time
       45145000    90290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32941e+04    1.24643e+05    8.23932e+04    7.42392e+03   -2.30669e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54903e+04    7.32859e+05    1.13315e+06   -7.81126e+04   -9.42621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34300e+04   -7.31471e+06    1.50083e+06   -5.81387e+06    9.53241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09523e+02   -2.24182e+02   -4.44122e+01    5.87625e-06


DD  step 45149999  vol min/aver 0.731  load imb.: force  2.7%  pme mesh/force 0.549
           Step           Time
       45150000    90300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34422e+04    1.23142e+05    8.20261e+04    7.40584e+03   -2.33077e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56588e+04    7.34360e+05    1.13748e+06   -7.82304e+04   -9.43162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32366e+04   -7.31640e+06    1.50087e+06   -5.81554e+06    9.53392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09530e+02   -2.24857e+02    1.63450e+01    5.82342e-06


DD  step 45154999  vol min/aver 0.731  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       45155000    90310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32392e+04    1.24722e+05    8.22704e+04    7.20694e+03   -2.36952e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51813e+04    7.33226e+05    1.13856e+06   -7.82391e+04   -9.43044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26064e+04   -7.31537e+06    1.50815e+06   -5.80722e+06    9.53570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11031e+02   -2.24908e+02    3.52773e+01    5.86592e-06


DD  step 45159999  vol min/aver 0.736  load imb.: force  3.0%  pme mesh/force 0.553
           Step           Time
       45160000    90320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37688e+04    1.23483e+05    8.19910e+04    7.51045e+03   -2.34422e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57892e+04    7.33365e+05    1.13478e+06   -7.82522e+04   -9.42967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28146e+04   -7.31786e+06    1.50365e+06   -5.81421e+06    9.53747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10105e+02   -2.24983e+02   -3.70337e+00    5.86802e-06


DD  step 45164999  vol min/aver 0.735  load imb.: force  2.5%  pme mesh/force 0.565
           Step           Time
       45165000    90330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27587e+04    1.22882e+05    8.22066e+04    7.23957e+03   -2.32975e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55812e+04    7.33771e+05    1.13738e+06   -7.81395e+04   -9.43619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28472e+04   -7.32297e+06    1.50257e+06   -5.82040e+06    9.53900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09881e+02   -2.24336e+02    6.81996e+00    5.84361e-06


DD  step 45169999  vol min/aver 0.733  load imb.: force  2.3%  pme mesh/force 0.563
           Step           Time
       45170000    90340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32478e+04    1.23942e+05    8.20634e+04    7.30319e+03   -2.32728e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52957e+04    7.34332e+05    1.13154e+06   -7.82266e+04   -9.42840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29487e+04   -7.31923e+06    1.50646e+06   -5.81277e+06    9.54079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10683e+02   -2.24836e+02   -4.30752e+01    5.87823e-06


DD  step 45174999  vol min/aver 0.729  load imb.: force  3.4%  pme mesh/force 0.573
           Step           Time
       45175000    90350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39955e+04    1.23508e+05    8.24475e+04    7.28866e+03   -2.35233e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54037e+04    7.33155e+05    1.14343e+06   -7.82193e+04   -9.43767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28943e+04   -7.31729e+06    1.50580e+06   -5.81149e+06    9.54254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10547e+02   -2.24794e+02    6.77559e+01    5.81545e-06


DD  step 45179999  vol min/aver 0.729  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       45180000    90360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29947e+04    1.23674e+05    8.22876e+04    7.28932e+03   -2.32676e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55928e+04    7.33945e+05    1.13213e+06   -7.82098e+04   -9.42380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26674e+04   -7.31469e+06    1.50214e+06   -5.81255e+06    9.54423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09793e+02   -2.24739e+02   -9.73958e+00    5.82768e-06


DD  step 45184999  vol min/aver 0.741  load imb.: force  2.1%  pme mesh/force 0.549
           Step           Time
       45185000    90370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29002e+04    1.23471e+05    8.25825e+04    7.21267e+03   -2.36164e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56870e+04    7.35001e+05    1.13757e+06   -7.81778e+04   -9.43270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29946e+04   -7.31708e+06    1.50617e+06   -5.81091e+06    9.54582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10623e+02   -2.24556e+02    4.96623e+00    5.85430e-06


DD  step 45189999  vol min/aver 0.731  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       45190000    90380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29123e+04    1.23323e+05    8.20190e+04    7.41878e+03   -2.32371e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56814e+04    7.32841e+05    1.13065e+06   -7.81675e+04   -9.42512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30716e+04   -7.31861e+06    1.50200e+06   -5.81660e+06    9.54747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09764e+02   -2.24497e+02   -4.53190e+01    5.91022e-06


DD  step 45194999  vol min/aver 0.726  load imb.: force  1.9%  pme mesh/force 0.548
           Step           Time
       45195000    90390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29317e+04    1.23315e+05    8.24947e+04    7.30017e+03   -2.35309e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54424e+04    7.33057e+05    1.13354e+06   -7.81673e+04   -9.42813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29487e+04   -7.31879e+06    1.50241e+06   -5.81638e+06    9.54927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09848e+02   -2.24495e+02   -3.11006e+01    5.80203e-06


DD  step 45199999  vol min/aver 0.731  load imb.: force  2.2%  pme mesh/force 0.561
           Step           Time
       45200000    90400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33391e+04    1.22599e+05    8.24953e+04    7.45348e+03   -2.32841e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58000e+04    7.33661e+05    1.13227e+06   -7.81444e+04   -9.42440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28307e+04   -7.31537e+06    1.50297e+06   -5.81240e+06    9.55093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09964e+02   -2.24364e+02   -5.71276e+01    5.81389e-06


DD  step 45204999  vol min/aver 0.723  load imb.: force  2.8%  pme mesh/force 0.549
           Step           Time
       45205000    90410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32440e+04    1.22162e+05    8.23118e+04    7.40708e+03   -2.32715e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57914e+04    7.35009e+05    1.13504e+06   -7.82660e+04   -9.43110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30248e+04   -7.31865e+06    1.50419e+06   -5.81447e+06    9.55261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10215e+02   -2.25062e+02    4.91801e+00    5.85824e-06


DD  step 45209999  vol min/aver 0.734  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       45210000    90420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40623e+04    1.22690e+05    8.22850e+04    7.34357e+03   -2.32500e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56850e+04    7.33101e+05    1.13744e+06   -7.82306e+04   -9.43248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31642e+04   -7.31818e+06    1.50245e+06   -5.81574e+06    9.55435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09856e+02   -2.24859e+02    2.50242e+01    5.79144e-06


DD  step 45214999  vol min/aver 0.729  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       45215000    90430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40153e+04    1.23654e+05    8.26708e+04    7.27279e+03   -2.31434e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53541e+04    7.33799e+05    1.13461e+06   -7.82241e+04   -9.42880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30173e+04   -7.31577e+06    1.50268e+06   -5.81308e+06    9.55601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09905e+02   -2.24822e+02   -8.13615e+01    5.82756e-06


DD  step 45219999  vol min/aver 0.720  load imb.: force  2.6%  pme mesh/force 0.576
           Step           Time
       45220000    90440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33839e+04    1.23818e+05    8.20172e+04    7.37248e+03   -2.31462e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57982e+04    7.34144e+05    1.13578e+06   -7.82124e+04   -9.43408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29765e+04   -7.32015e+06    1.49991e+06   -5.82025e+06    9.55779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09332e+02   -2.24754e+02    9.97330e+00    5.73077e-06


DD  step 45224999  vol min/aver 0.711  load imb.: force  3.1%  pme mesh/force 0.573
           Step           Time
       45225000    90450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34522e+04    1.21999e+05    8.25780e+04    7.24962e+03   -2.29176e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56229e+04    7.35550e+05    1.13947e+06   -7.81701e+04   -9.43472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33341e+04   -7.31656e+06    1.50204e+06   -5.81451e+06    9.55943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09773e+02   -2.24512e+02    4.49496e+01    5.85005e-06


DD  step 45229999  vol min/aver 0.699  load imb.: force  3.0%  pme mesh/force 0.591
           Step           Time
       45230000    90460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31260e+04    1.23153e+05    8.26190e+04    7.72071e+03   -2.36640e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58706e+04    7.34822e+05    1.13505e+06   -7.81890e+04   -9.43170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27779e+04   -7.31841e+06    1.50296e+06   -5.81545e+06    9.56114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09961e+02   -2.24620e+02    4.75471e+00    5.86888e-06

Writing checkpoint, step 45231750 at Tue Jan 17 07:47:32 2023



DD  step 45234999  vol min/aver 0.733  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       45235000    90470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31849e+04    1.22871e+05    8.25929e+04    7.52270e+03   -2.36148e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56017e+04    7.34689e+05    1.13371e+06   -7.81744e+04   -9.42768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30127e+04   -7.31628e+06    1.50312e+06   -5.81316e+06    9.56276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09994e+02   -2.24536e+02   -3.26406e+01    5.86581e-06


DD  step 45239999  vol min/aver 0.733  load imb.: force  3.6%  pme mesh/force 0.584
           Step           Time
       45240000    90480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30832e+04    1.24376e+05    8.25633e+04    7.41341e+03   -2.34494e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59014e+04    7.33182e+05    1.13989e+06   -7.82551e+04   -9.43065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30206e+04   -7.31293e+06    1.50485e+06   -5.80808e+06    9.56446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10352e+02   -2.25000e+02    9.50441e+01    5.81469e-06


DD  step 45244999  vol min/aver 0.707  load imb.: force  3.9%  pme mesh/force 0.571
           Step           Time
       45245000    90490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31117e+04    1.23416e+05    8.25465e+04    7.30842e+03   -2.35039e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59204e+04    7.34490e+05    1.13651e+06   -7.82896e+04   -9.43604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26368e+04   -7.32190e+06    1.50250e+06   -5.81941e+06    9.56617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09866e+02   -2.25198e+02    2.25546e+01    5.81470e-06


DD  step 45249999  vol min/aver 0.733  load imb.: force  3.2%  pme mesh/force 0.550
           Step           Time
       45250000    90500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39319e+04    1.22495e+05    8.22183e+04    7.41822e+03   -2.33344e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55288e+04    7.34469e+05    1.13423e+06   -7.82032e+04   -9.43008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28231e+04   -7.31851e+06    1.50368e+06   -5.81483e+06    9.56782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10110e+02   -2.24702e+02   -5.76207e+01    5.85216e-06


DD  step 45254999  vol min/aver 0.736  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       45255000    90510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37825e+04    1.24031e+05    8.19919e+04    7.48168e+03   -2.34034e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52505e+04    7.32710e+05    1.13707e+06   -7.82451e+04   -9.43374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25935e+04   -7.32047e+06    1.49975e+06   -5.82072e+06    9.56961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09300e+02   -2.24942e+02    4.99600e+00    5.85854e-06


DD  step 45259999  vol min/aver 0.731  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       45260000    90520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31678e+04    1.23679e+05    8.21196e+04    7.36037e+03   -2.33953e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56039e+04    7.34494e+05    1.13524e+06   -7.81824e+04   -9.43218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31875e+04   -7.31891e+06    1.50612e+06   -5.81279e+06    9.57114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10613e+02   -2.24582e+02    3.36917e+00    5.79630e-06


DD  step 45264999  vol min/aver 0.721  load imb.: force  3.1%  pme mesh/force 0.555
           Step           Time
       45265000    90530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31514e+04    1.23497e+05    8.26399e+04    7.57145e+03   -2.34430e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55988e+04    7.34644e+05    1.13573e+06   -7.82285e+04   -9.43018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29803e+04   -7.31604e+06    1.49852e+06   -5.81753e+06    9.57295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09045e+02   -2.24847e+02    1.48608e+01    5.84975e-06


DD  step 45269999  vol min/aver 0.740  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       45270000    90540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41194e+04    1.23875e+05    8.23428e+04    7.42224e+03   -2.38525e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57064e+04    7.33051e+05    1.13720e+06   -7.82312e+04   -9.43113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33346e+04   -7.31616e+06    1.50150e+06   -5.81467e+06    9.57470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09660e+02   -2.24862e+02    3.74798e+01    5.75299e-06


DD  step 45274999  vol min/aver 0.727  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       45275000    90550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32134e+04    1.23267e+05    8.23563e+04    7.32396e+03   -2.35560e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59732e+04    7.32982e+05    1.13648e+06   -7.82297e+04   -9.43387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32938e+04   -7.32077e+06    1.50219e+06   -5.81858e+06    9.57620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09803e+02   -2.24854e+02    4.18597e+01    5.78750e-06


DD  step 45279999  vol min/aver 0.719  load imb.: force  2.8%  pme mesh/force 0.552
           Step           Time
       45280000    90560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32105e+04    1.23552e+05    8.22995e+04    7.43426e+03   -2.33601e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57008e+04    7.33242e+05    1.13545e+06   -7.80580e+04   -9.42243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33554e+04   -7.30961e+06    1.50236e+06   -5.80725e+06    9.57794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09838e+02   -2.23869e+02   -5.06110e+00    5.84436e-06


DD  step 45284999  vol min/aver 0.722  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       45285000    90570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26966e+04    1.22315e+05    8.23230e+04    7.35377e+03   -2.34546e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60232e+04    7.34649e+05    1.13529e+06   -7.82177e+04   -9.43456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28906e+04   -7.32269e+06    1.49956e+06   -5.82314e+06    9.57958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09259e+02   -2.24785e+02   -9.63657e+00    5.83924e-06


DD  step 45289999  vol min/aver 0.720  load imb.: force  3.6%  pme mesh/force 0.560
           Step           Time
       45290000    90580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32881e+04    1.22914e+05    8.26934e+04    7.33560e+03   -2.36931e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55931e+04    7.33638e+05    1.13735e+06   -7.81542e+04   -9.42893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31315e+04   -7.31484e+06    1.50022e+06   -5.81461e+06    9.58134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09397e+02   -2.24420e+02    3.35302e+01    5.88418e-06


DD  step 45294999  vol min/aver 0.714  load imb.: force  3.3%  pme mesh/force 0.586
           Step           Time
       45295000    90590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33938e+04    1.23333e+05    8.26142e+04    7.63121e+03   -2.36503e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54390e+04    7.33823e+05    1.14075e+06   -7.81942e+04   -9.43830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28363e+04   -7.32032e+06    1.50052e+06   -5.81981e+06    9.58308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09458e+02   -2.24650e+02    2.26804e+01    5.78269e-06


DD  step 45299999  vol min/aver 0.719  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       45300000    90600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39123e+04    1.23718e+05    8.21276e+04    7.60652e+03   -2.34930e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56004e+04    7.33517e+05    1.13638e+06   -7.81977e+04   -9.43178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32204e+04   -7.31738e+06    1.50268e+06   -5.81471e+06    9.58472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09904e+02   -2.24670e+02    1.27402e+00    5.86467e-06


DD  step 45304999  vol min/aver 0.724  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       45305000    90610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38444e+04    1.23174e+05    8.26755e+04    7.50479e+03   -2.36472e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55862e+04    7.33694e+05    1.13177e+06   -7.81565e+04   -9.42424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33624e+04   -7.31443e+06    1.50660e+06   -5.80783e+06    9.58630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10712e+02   -2.24434e+02   -6.20621e+01    5.87339e-06


DD  step 45309999  vol min/aver 0.712  load imb.: force  4.1%  pme mesh/force 0.569
           Step           Time
       45310000    90620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32688e+04    1.24202e+05    8.26462e+04    7.42756e+03   -2.35418e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51459e+04    7.32256e+05    1.13587e+06   -7.80687e+04   -9.42560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33810e+04   -7.31301e+06    1.50320e+06   -5.80981e+06    9.58803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10012e+02   -2.23931e+02    4.96519e+00    5.87241e-06


DD  step 45314999  vol min/aver 0.727  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       45315000    90630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40274e+04    1.23352e+05    8.23004e+04    7.33994e+03   -2.36792e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54717e+04    7.33786e+05    1.13841e+06   -7.81571e+04   -9.43252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32173e+04   -7.31645e+06    1.50374e+06   -5.81272e+06    9.58985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10122e+02   -2.24437e+02   -1.28316e+01    5.85743e-06


DD  step 45319999  vol min/aver 0.727  load imb.: force  2.4%  pme mesh/force 0.549
           Step           Time
       45320000    90640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33230e+04    1.24462e+05    8.27278e+04    7.65797e+03   -2.35109e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54871e+04    7.34510e+05    1.13577e+06   -7.82224e+04   -9.43014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29100e+04   -7.31502e+06    1.50801e+06   -5.80701e+06    9.59149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11003e+02   -2.24812e+02    2.92090e+01    5.87139e-06


DD  step 45324999  vol min/aver 0.731  load imb.: force  4.4%  pme mesh/force 0.580
           Step           Time
       45325000    90650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36733e+04    1.23109e+05    8.25798e+04    7.61227e+03   -2.36681e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57192e+04    7.32807e+05    1.13391e+06   -7.82856e+04   -9.43273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28900e+04   -7.32238e+06    1.49814e+06   -5.82424e+06    9.59322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08968e+02   -2.25175e+02   -2.94581e+01    5.86937e-06


DD  step 45329999  vol min/aver 0.720  load imb.: force  2.6%  pme mesh/force 0.552
           Step           Time
       45330000    90660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34193e+04    1.23721e+05    8.28819e+04    7.31871e+03   -2.37214e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56993e+04    7.34421e+05    1.13906e+06   -7.80985e+04   -9.43570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26608e+04   -7.31834e+06    1.50121e+06   -5.81713e+06    9.59500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09600e+02   -2.24101e+02    8.44284e+00    5.79520e-06


DD  step 45334999  vol min/aver 0.719  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       45335000    90670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28067e+04    1.23806e+05    8.25474e+04    7.39054e+03   -2.33526e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60362e+04    7.34097e+05    1.14042e+06   -7.82129e+04   -9.43884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31072e+04   -7.32019e+06    1.50419e+06   -5.81600e+06    9.59665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10216e+02   -2.24758e+02    8.22775e+01    5.81513e-06


DD  step 45339999  vol min/aver 0.712  load imb.: force  3.7%  pme mesh/force 0.560
           Step           Time
       45340000    90680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31729e+04    1.23438e+05    8.25468e+04    7.20760e+03   -2.34337e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53907e+04    7.34093e+05    1.13923e+06   -7.82007e+04   -9.43563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27541e+04   -7.31943e+06    1.50506e+06   -5.81437e+06    9.59825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10394e+02   -2.24687e+02    3.12031e+01    5.85030e-06


DD  step 45344999  vol min/aver 0.725  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       45345000    90690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37279e+04    1.23930e+05    8.27144e+04    7.36535e+03   -2.35162e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53832e+04    7.33436e+05    1.14198e+06   -7.82777e+04   -9.43815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27375e+04   -7.31867e+06    1.50592e+06   -5.81276e+06    9.60006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10571e+02   -2.25130e+02    7.69693e+01    5.83860e-06


DD  step 45349999  vol min/aver 0.720  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       45350000    90700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38413e+04    1.23940e+05    8.25907e+04    7.26726e+03   -2.35062e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55270e+04    7.33793e+05    1.13499e+06   -7.82094e+04   -9.43138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26518e+04   -7.31850e+06    1.50196e+06   -5.81653e+06    9.60177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09756e+02   -2.24737e+02   -9.52209e-01    5.87478e-06


DD  step 45354999  vol min/aver 0.724  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       45355000    90710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37689e+04    1.24146e+05    8.26407e+04    7.48748e+03   -2.35262e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55456e+04    7.33715e+05    1.13496e+06   -7.81896e+04   -9.42782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33921e+04   -7.31388e+06    1.50446e+06   -5.80942e+06    9.60340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10271e+02   -2.24624e+02    5.21451e+00    5.81306e-06


DD  step 45359999  vol min/aver 0.716  load imb.: force  2.2%  pme mesh/force 0.550
           Step           Time
       45360000    90720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34387e+04    1.24075e+05    8.26292e+04    7.38101e+03   -2.35307e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56749e+04    7.33582e+05    1.13668e+06   -7.80985e+04   -9.42970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30734e+04   -7.31479e+06    1.50635e+06   -5.80845e+06    9.60511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10660e+02   -2.24101e+02    1.05607e+01    5.81339e-06


DD  step 45364999  vol min/aver 0.730  load imb.: force  3.9%  pme mesh/force 0.574
           Step           Time
       45365000    90730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34075e+04    1.24142e+05    8.21026e+04    7.23990e+03   -2.36232e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54645e+04    7.32757e+05    1.13232e+06   -7.81393e+04   -9.42539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28599e+04   -7.31686e+06    1.50476e+06   -5.81210e+06    9.60673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10333e+02   -2.24335e+02   -4.96060e+01    5.76937e-06

Writing checkpoint, step 45367650 at Tue Jan 17 08:02:32 2023



DD  step 45369999  vol min/aver 0.722  load imb.: force  2.8%  pme mesh/force 0.550
           Step           Time
       45370000    90740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34130e+04    1.23008e+05    8.22815e+04    7.48688e+03   -2.35673e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56234e+04    7.33910e+05    1.14179e+06   -7.81515e+04   -9.44118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29826e+04   -7.32241e+06    1.49880e+06   -5.82361e+06    9.60845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09104e+02   -2.24405e+02    5.84360e+01    5.78863e-06


DD  step 45374999  vol min/aver 0.710  load imb.: force  3.3%  pme mesh/force 0.567
           Step           Time
       45375000    90750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39402e+04    1.23573e+05    8.21199e+04    7.36849e+03   -2.35843e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54126e+04    7.33984e+05    1.13631e+06   -7.81851e+04   -9.43077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31018e+04   -7.31673e+06    1.50209e+06   -5.81464e+06    9.61025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09782e+02   -2.24598e+02   -2.54252e+01    5.84785e-06


DD  step 45379999  vol min/aver 0.713  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       45380000    90760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32722e+04    1.22490e+05    8.23121e+04    7.42475e+03   -2.36412e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57659e+04    7.35062e+05    1.13804e+06   -7.82300e+04   -9.43141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34228e+04   -7.31550e+06    1.49875e+06   -5.81675e+06    9.61191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09092e+02   -2.24855e+02    5.03223e+01    5.85007e-06


DD  step 45384999  vol min/aver 0.720  load imb.: force  4.1%  pme mesh/force 0.578
           Step           Time
       45385000    90770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37308e+04    1.23232e+05    8.23900e+04    7.51941e+03   -2.35761e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54040e+04    7.33081e+05    1.13732e+06   -7.81806e+04   -9.43026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31878e+04   -7.31616e+06    1.50473e+06   -5.81143e+06    9.61350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10327e+02   -2.24572e+02   -2.04123e+01    5.88089e-06


DD  step 45389999  vol min/aver 0.721  load imb.: force  4.0%  pme mesh/force 0.570
           Step           Time
       45390000    90780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32726e+04    1.23330e+05    8.22443e+04    7.50797e+03   -2.35307e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56237e+04    7.34109e+05    1.13825e+06   -7.82730e+04   -9.43643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33055e+04   -7.32059e+06    1.50434e+06   -5.81625e+06    9.61526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10247e+02   -2.25103e+02    1.59921e+01    5.72882e-06


DD  step 45394999  vol min/aver 0.719  load imb.: force  3.5%  pme mesh/force 0.554
           Step           Time
       45395000    90790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36704e+04    1.23353e+05    8.22366e+04    7.45388e+03   -2.38048e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57608e+04    7.34813e+05    1.13482e+06   -7.82151e+04   -9.43418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30990e+04   -7.32099e+06    1.50401e+06   -5.81699e+06    9.61689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10177e+02   -2.24770e+02   -3.62701e-01    5.78353e-06


DD  step 45399999  vol min/aver 0.729  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       45400000    90800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38123e+04    1.23128e+05    8.26792e+04    7.30069e+03   -2.35944e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53737e+04    7.33032e+05    1.13571e+06   -7.81154e+04   -9.43435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28873e+04   -7.32214e+06    1.50252e+06   -5.81962e+06    9.61852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09871e+02   -2.24198e+02   -7.23660e+01    5.79933e-06


DD  step 45404999  vol min/aver 0.714  load imb.: force  2.7%  pme mesh/force 0.550
           Step           Time
       45405000    90810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35054e+04    1.22735e+05    8.26662e+04    7.50485e+03   -2.35653e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56901e+04    7.33951e+05    1.13404e+06   -7.81866e+04   -9.42968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27220e+04   -7.31861e+06    1.50180e+06   -5.81681e+06    9.62022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09722e+02   -2.24606e+02   -3.76498e+01    5.81558e-06


DD  step 45409999  vol min/aver 0.731  load imb.: force  2.1%  pme mesh/force 0.552
           Step           Time
       45410000    90820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37567e+04    1.23665e+05    8.24483e+04    7.55505e+03   -2.37214e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54229e+04    7.33546e+05    1.13294e+06   -7.82514e+04   -9.42885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29595e+04   -7.31853e+06    1.50444e+06   -5.81408e+06    9.62194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10268e+02   -2.24978e+02   -3.22401e+01    5.72677e-06


DD  step 45414999  vol min/aver 0.724  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       45415000    90830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36421e+04    1.24478e+05    8.19456e+04    7.33611e+03   -2.34910e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57179e+04    7.32324e+05    1.13614e+06   -7.82178e+04   -9.42979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32721e+04   -7.31664e+06    1.50379e+06   -5.81285e+06    9.62364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10134e+02   -2.24785e+02    3.25696e+01    5.77464e-06


DD  step 45419999  vol min/aver 0.731  load imb.: force  4.7%  pme mesh/force 0.563
           Step           Time
       45420000    90840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32468e+04    1.23347e+05    8.19278e+04    7.33391e+03   -2.37352e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56121e+04    7.34301e+05    1.14203e+06   -7.82636e+04   -9.43892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30578e+04   -7.32006e+06    1.50029e+06   -5.81977e+06    9.62538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09412e+02   -2.25048e+02    9.57856e+01    5.78945e-06


DD  step 45424999  vol min/aver 0.710  load imb.: force  1.9%  pme mesh/force 0.546
           Step           Time
       45425000    90850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34359e+04    1.22574e+05    8.26418e+04    7.37371e+03   -2.35692e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58775e+04    7.34438e+05    1.13643e+06   -7.80837e+04   -9.42920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27839e+04   -7.31530e+06    1.50495e+06   -5.81035e+06    9.62706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10372e+02   -2.24016e+02   -1.75159e+01    5.83471e-06


DD  step 45429999  vol min/aver 0.719  load imb.: force  3.5%  pme mesh/force 0.559
           Step           Time
       45430000    90860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41425e+04    1.22703e+05    8.19428e+04    7.22008e+03   -2.35425e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56382e+04    7.33437e+05    1.13340e+06   -7.81341e+04   -9.42038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33266e+04   -7.31025e+06    1.50140e+06   -5.80885e+06    9.62869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09641e+02   -2.24305e+02   -4.93164e+01    5.82217e-06


DD  step 45434999  vol min/aver 0.718  load imb.: force  3.7%  pme mesh/force 0.566
           Step           Time
       45435000    90870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35899e+04    1.24080e+05    8.20699e+04    7.43378e+03   -2.34484e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52779e+04    7.33130e+05    1.13751e+06   -7.82404e+04   -9.42980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28645e+04   -7.31553e+06    1.50430e+06   -5.81123e+06    9.63030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10239e+02   -2.24915e+02    4.01928e+01    5.78542e-06


DD  step 45439999  vol min/aver 0.732  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       45440000    90880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28583e+04    1.22889e+05    8.28267e+04    7.39868e+03   -2.37646e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54563e+04    7.34683e+05    1.13716e+06   -7.81424e+04   -9.43360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29209e+04   -7.31931e+06    1.50329e+06   -5.81603e+06    9.63207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10029e+02   -2.24353e+02   -2.63807e+01    5.79838e-06


DD  step 45444999  vol min/aver 0.722  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       45445000    90890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32363e+04    1.22799e+05    8.25748e+04    7.57724e+03   -2.36537e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56041e+04    7.33981e+05    1.13943e+06   -7.81278e+04   -9.43440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32230e+04   -7.31776e+06    1.50061e+06   -5.81714e+06    9.63373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09477e+02   -2.24269e+02    2.28161e+01    5.78762e-06


DD  step 45449999  vol min/aver 0.716  load imb.: force  2.2%  pme mesh/force 0.547
           Step           Time
       45450000    90900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31529e+04    1.23222e+05    8.19786e+04    7.28926e+03   -2.36016e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55879e+04    7.33357e+05    1.13553e+06   -7.81404e+04   -9.43182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33903e+04   -7.32006e+06    1.50468e+06   -5.81538e+06    9.63530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10316e+02   -2.24341e+02   -7.66396e+00    5.82794e-06


DD  step 45454999  vol min/aver 0.720  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       45455000    90910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39648e+04    1.23773e+05    8.21275e+04    7.45831e+03   -2.34218e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57468e+04    7.32665e+05    1.13659e+06   -7.82640e+04   -9.42677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30914e+04   -7.31304e+06    1.50610e+06   -5.80694e+06    9.63715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10609e+02   -2.25051e+02    1.67872e+01    5.84759e-06


DD  step 45459999  vol min/aver 0.719  load imb.: force  2.9%  pme mesh/force 0.551
           Step           Time
       45460000    90920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35394e+04    1.23075e+05    8.22090e+04    7.35048e+03   -2.32608e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55308e+04    7.33242e+05    1.13704e+06   -7.81774e+04   -9.43084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30676e+04   -7.31722e+06    1.50366e+06   -5.81356e+06    9.63885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10106e+02   -2.24554e+02   -7.47867e+00    5.76244e-06


DD  step 45464999  vol min/aver 0.721  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       45465000    90930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34922e+04    1.22764e+05    8.22862e+04    7.29121e+03   -2.34942e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55652e+04    7.31612e+05    1.13526e+06   -7.81003e+04   -9.42699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32800e+04   -7.31704e+06    1.49940e+06   -5.81763e+06    9.64043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09228e+02   -2.24111e+02   -3.25745e+01    5.91379e-06


DD  step 45469999  vol min/aver 0.707  load imb.: force  2.7%  pme mesh/force 0.551
           Step           Time
       45470000    90940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41669e+04    1.23527e+05    8.24715e+04    7.52702e+03   -2.33912e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55480e+04    7.32040e+05    1.13598e+06   -7.81271e+04   -9.42514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34921e+04   -7.31191e+06    1.50219e+06   -5.80972e+06    9.64221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09802e+02   -2.24265e+02   -4.98367e+01    5.75004e-06


DD  step 45474999  vol min/aver 0.725  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       45475000    90950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36134e+04    1.24351e+05    8.24847e+04    7.39842e+03   -2.35075e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54935e+04    7.31476e+05    1.13481e+06   -7.80722e+04   -9.42936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30600e+04   -7.31826e+06    1.50489e+06   -5.81336e+06    9.64383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10360e+02   -2.23950e+02   -4.80787e+01    5.79725e-06


DD  step 45479999  vol min/aver 0.710  load imb.: force  4.4%  pme mesh/force 0.590
           Step           Time
       45480000    90960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34997e+04    1.23547e+05    8.24004e+04    7.30282e+03   -2.36266e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55223e+04    7.33404e+05    1.13585e+06   -7.81709e+04   -9.42594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27343e+04   -7.31348e+06    1.50308e+06   -5.81040e+06    9.64555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09986e+02   -2.24516e+02   -2.32661e+00    5.79740e-06


DD  step 45484999  vol min/aver 0.701  load imb.: force  3.1%  pme mesh/force 0.551
           Step           Time
       45485000    90970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32850e+04    1.22690e+05    8.27068e+04    7.46032e+03   -2.34734e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53705e+04    7.33424e+05    1.13867e+06   -7.81454e+04   -9.43430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26960e+04   -7.31962e+06    1.50194e+06   -5.81768e+06    9.64716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09752e+02   -2.24370e+02   -1.15442e+01    5.85433e-06


DD  step 45489999  vol min/aver 0.718  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       45490000    90980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32487e+04    1.24019e+05    8.25370e+04    7.68573e+03   -2.37580e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58454e+04    7.33150e+05    1.13593e+06   -7.82051e+04   -9.43041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25709e+04   -7.31739e+06    1.50299e+06   -5.81440e+06    9.64899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09968e+02   -2.24712e+02    6.06567e+00    5.87307e-06


DD  step 45494999  vol min/aver 0.719  load imb.: force  3.1%  pme mesh/force 0.546
           Step           Time
       45495000    90990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32839e+04    1.23774e+05    8.26130e+04    7.25585e+03   -2.36242e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55985e+04    7.33094e+05    1.13868e+06   -7.81346e+04   -9.43680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28810e+04   -7.32138e+06    1.50411e+06   -5.81727e+06    9.65055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10199e+02   -2.24308e+02    1.24818e+01    5.82559e-06


DD  step 45499999  vol min/aver 0.708  load imb.: force  3.4%  pme mesh/force 0.559
           Step           Time
       45500000    91000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33765e+04    1.24652e+05    8.26933e+04    7.45667e+03   -2.35564e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56173e+04    7.32265e+05    1.13652e+06   -7.81988e+04   -9.43158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31425e+04   -7.31761e+06    1.50731e+06   -5.81031e+06    9.65212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10858e+02   -2.24676e+02    8.21240e+00    5.84071e-06

Writing checkpoint, step 45503450 at Tue Jan 17 08:17:32 2023



DD  step 45504999  vol min/aver 0.720  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       45505000    91010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31221e+04    1.23492e+05    8.21039e+04    7.26263e+03   -2.36186e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54625e+04    7.33068e+05    1.13763e+06   -7.81887e+04   -9.43153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28874e+04   -7.31831e+06    1.49905e+06   -5.81926e+06    9.65394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09155e+02   -2.24618e+02    2.58566e+01    5.83631e-06


DD  step 45509999  vol min/aver 0.720  load imb.: force  2.1%  pme mesh/force 0.565
           Step           Time
       45510000    91020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31920e+04    1.22288e+05    8.26334e+04    7.20347e+03   -2.36295e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56941e+04    7.34240e+05    1.13268e+06   -7.80744e+04   -9.42769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26353e+04   -7.31882e+06    1.49875e+06   -5.82007e+06    9.65555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09094e+02   -2.23963e+02   -8.41727e+01    5.78374e-06


DD  step 45514999  vol min/aver 0.718  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       45515000    91030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35877e+04    1.22717e+05    8.28870e+04    7.40152e+03   -2.35913e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57940e+04    7.32847e+05    1.12959e+06   -7.82220e+04   -9.42195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32717e+04   -7.31567e+06    1.50216e+06   -5.81351e+06    9.65717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09796e+02   -2.24809e+02   -6.84656e+00    5.77301e-06


DD  step 45519999  vol min/aver 0.713  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       45520000    91040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40102e+04    1.22767e+05    8.28400e+04    7.52831e+03   -2.35969e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53448e+04    7.32586e+05    1.13480e+06   -7.81674e+04   -9.43180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27278e+04   -7.32096e+06    1.49991e+06   -5.82105e+06    9.65899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09332e+02   -2.24496e+02   -6.73167e+01    5.83029e-06


DD  step 45524999  vol min/aver 0.714  load imb.: force  2.7%  pme mesh/force 0.585
           Step           Time
       45525000    91050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34679e+04    1.23110e+05    8.23449e+04    7.43933e+03   -2.33993e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56179e+04    7.32832e+05    1.13765e+06   -7.82585e+04   -9.43472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30462e+04   -7.32087e+06    1.50326e+06   -5.81760e+06    9.66065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10024e+02   -2.25019e+02    3.54659e+00    5.86081e-06


DD  step 45529999  vol min/aver 0.702  load imb.: force  3.7%  pme mesh/force 0.563
           Step           Time
       45530000    91060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40411e+04    1.22601e+05    8.22215e+04    7.24430e+03   -2.36534e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56252e+04    7.32953e+05    1.13731e+06   -7.81781e+04   -9.43570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27012e+04   -7.32284e+06    1.50199e+06   -5.82085e+06    9.66227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09762e+02   -2.24558e+02   -2.80609e+01    5.77625e-06


DD  step 45534999  vol min/aver 0.710  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       45535000    91070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30699e+04    1.23347e+05    8.27586e+04    7.51935e+03   -2.34334e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57821e+04    7.32567e+05    1.13825e+06   -7.81438e+04   -9.42965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32414e+04   -7.31469e+06    1.50422e+06   -5.81047e+06    9.66397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10221e+02   -2.24361e+02    1.57886e+01    5.80602e-06


DD  step 45539999  vol min/aver 0.715  load imb.: force  3.3%  pme mesh/force 0.557
           Step           Time
       45540000    91080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33767e+04    1.23437e+05    8.24938e+04    7.14434e+03   -2.35466e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55573e+04    7.32674e+05    1.14036e+06   -7.80646e+04   -9.43122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32517e+04   -7.31454e+06    1.50256e+06   -5.81197e+06    9.66566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09880e+02   -2.23907e+02    2.26222e+01    5.82040e-06


DD  step 45544999  vol min/aver 0.721  load imb.: force  2.5%  pme mesh/force 0.551
           Step           Time
       45545000    91090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36294e+04    1.23738e+05    8.25976e+04    7.35436e+03   -2.36328e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57535e+04    7.31851e+05    1.13740e+06   -7.82019e+04   -9.43068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31557e+04   -7.31703e+06    1.50396e+06   -5.81307e+06    9.66735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10167e+02   -2.24694e+02   -2.16473e+00    5.83397e-06


DD  step 45549999  vol min/aver 0.728  load imb.: force  3.2%  pme mesh/force 0.567
           Step           Time
       45550000    91100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35836e+04    1.22232e+05    8.22534e+04    7.47144e+03   -2.32052e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57904e+04    7.32874e+05    1.13494e+06   -7.82124e+04   -9.42515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28791e+04   -7.31455e+06    1.50535e+06   -5.80919e+06    9.66896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10455e+02   -2.24754e+02    2.63644e+01    5.85034e-06


DD  step 45554999  vol min/aver 0.730  load imb.: force  4.2%  pme mesh/force 0.580
           Step           Time
       45555000    91110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35324e+04    1.22656e+05    8.21526e+04    7.25292e+03   -2.36998e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59136e+04    7.32373e+05    1.13889e+06   -7.81948e+04   -9.43510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26703e+04   -7.32155e+06    1.50223e+06   -5.81932e+06    9.67073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09810e+02   -2.24654e+02    2.15531e+01    5.84329e-06


DD  step 45559999  vol min/aver 0.698  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       45560000    91120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37727e+04    1.22999e+05    8.23193e+04    7.22645e+03   -2.35780e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53656e+04    7.33077e+05    1.13556e+06   -7.82507e+04   -9.43287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28738e+04   -7.32151e+06    1.49984e+06   -5.82167e+06    9.67252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09317e+02   -2.24974e+02   -4.59927e+01    5.78145e-06


DD  step 45564999  vol min/aver 0.699  load imb.: force  3.7%  pme mesh/force 0.561
           Step           Time
       45565000    91130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34269e+04    1.23537e+05    8.20325e+04    7.13603e+03   -2.37039e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57710e+04    7.32887e+05    1.13323e+06   -7.82408e+04   -9.42832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27308e+04   -7.31951e+06    1.50393e+06   -5.81558e+06    9.67414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10162e+02   -2.24918e+02   -3.30033e+01    5.87207e-06


DD  step 45569999  vol min/aver 0.719  load imb.: force  3.2%  pme mesh/force 0.554
           Step           Time
       45570000    91140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29495e+04    1.23612e+05    8.25721e+04    7.30955e+03   -2.37782e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58545e+04    7.33483e+05    1.13010e+06   -7.80380e+04   -9.42239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29093e+04   -7.31541e+06    1.50301e+06   -5.81240e+06    9.67588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09972e+02   -2.23755e+02   -3.79315e+01    5.83737e-06


DD  step 45574999  vol min/aver 0.712  load imb.: force  3.0%  pme mesh/force 0.571
           Step           Time
       45575000    91150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31754e+04    1.23460e+05    8.22095e+04    7.25622e+03   -2.37817e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54815e+04    7.32399e+05    1.13293e+06   -7.81950e+04   -9.43060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28044e+04   -7.32287e+06    1.50161e+06   -5.82126e+06    9.67751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09684e+02   -2.24655e+02   -2.05473e+01    5.77421e-06


DD  step 45579999  vol min/aver 0.716  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       45580000    91160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39313e+04    1.23264e+05    8.26564e+04    7.34307e+03   -2.35589e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53943e+04    7.32103e+05    1.13683e+06   -7.81548e+04   -9.43202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29642e+04   -7.31924e+06    1.50230e+06   -5.81694e+06    9.67929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09825e+02   -2.24424e+02   -5.94362e+01    5.83638e-06


DD  step 45584999  vol min/aver 0.717  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       45585000    91170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28936e+04    1.23262e+05    8.28855e+04    7.42905e+03   -2.35983e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54224e+04    7.32643e+05    1.13582e+06   -7.81991e+04   -9.42982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33950e+04   -7.31786e+06    1.50180e+06   -5.81606e+06    9.68087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09723e+02   -2.24678e+02   -2.50313e+01    5.79881e-06


DD  step 45589999  vol min/aver 0.729  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       45590000    91180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30764e+04    1.24574e+05    8.23478e+04    7.38320e+03   -2.33457e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55328e+04    7.32541e+05    1.13859e+06   -7.81871e+04   -9.43111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30143e+04   -7.31558e+06    1.50289e+06   -5.81269e+06    9.68264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09947e+02   -2.24609e+02    2.24828e+01    5.81879e-06


DD  step 45594999  vol min/aver 0.725  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       45595000    91190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34154e+04    1.22788e+05    8.23749e+04    7.61129e+03   -2.34200e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52900e+04    7.34011e+05    1.13758e+06   -7.82538e+04   -9.43674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31536e+04   -7.32219e+06    1.50025e+06   -5.82194e+06    9.68445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09402e+02   -2.24992e+02    5.67163e+00    5.74545e-06


DD  step 45599999  vol min/aver 0.715  load imb.: force  3.5%  pme mesh/force 0.577
           Step           Time
       45600000    91200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.23819e+04    1.23267e+05    8.23365e+04    7.44690e+03   -2.37992e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56969e+04    7.33491e+05    1.13702e+06   -7.81868e+04   -9.43361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28873e+04   -7.32107e+06    1.50295e+06   -5.81812e+06    9.68592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09960e+02   -2.24608e+02    5.09071e+01    5.82740e-06


DD  step 45604999  vol min/aver 0.719  load imb.: force  3.1%  pme mesh/force 0.551
           Step           Time
       45605000    91210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39341e+04    1.23761e+05    8.18687e+04    7.38007e+03   -2.37083e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54065e+04    7.32899e+05    1.13384e+06   -7.82027e+04   -9.42700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27946e+04   -7.31703e+06    1.50417e+06   -5.81286e+06    9.68773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10211e+02   -2.24699e+02   -5.83313e+00    5.82816e-06


DD  step 45609999  vol min/aver 0.715  load imb.: force  3.3%  pme mesh/force 0.549
           Step           Time
       45610000    91220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30537e+04    1.23947e+05    8.23425e+04    7.48074e+03   -2.32749e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54842e+04    7.33304e+05    1.13763e+06   -7.81987e+04   -9.43307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32574e+04   -7.31805e+06    1.50378e+06   -5.81427e+06    9.68936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10132e+02   -2.24676e+02    1.55128e+01    5.82246e-06


DD  step 45614999  vol min/aver 0.720  load imb.: force  3.3%  pme mesh/force 0.558
           Step           Time
       45615000    91230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30999e+04    1.24037e+05    8.21479e+04    7.35867e+03   -2.35566e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56726e+04    7.33176e+05    1.13640e+06   -7.81137e+04   -9.43028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30904e+04   -7.31697e+06    1.50380e+06   -5.81317e+06    9.69115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10134e+02   -2.24188e+02   -1.42265e+01    5.84452e-06


DD  step 45619999  vol min/aver 0.739  load imb.: force  3.2%  pme mesh/force 0.566
           Step           Time
       45620000    91240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32462e+04    1.23697e+05    8.25980e+04    7.32288e+03   -2.35161e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54140e+04    7.32924e+05    1.13598e+06   -7.82283e+04   -9.43557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29643e+04   -7.32317e+06    1.50473e+06   -5.81844e+06    9.69281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10327e+02   -2.24846e+02   -3.62821e+01    5.81159e-06


DD  step 45624999  vol min/aver 0.738  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       45625000    91250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.25106e+04    1.23673e+05    8.29720e+04    7.49934e+03   -2.36073e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55745e+04    7.33132e+05    1.13045e+06   -7.81895e+04   -9.42318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28382e+04   -7.31633e+06    1.50105e+06   -5.81528e+06    9.69456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09568e+02   -2.24623e+02   -3.11637e+01    5.80823e-06


DD  step 45629999  vol min/aver 0.719  load imb.: force  3.2%  pme mesh/force 0.558
           Step           Time
       45630000    91260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33617e+04    1.23131e+05    8.24293e+04    7.19695e+03   -2.34630e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54510e+04    7.32923e+05    1.13613e+06   -7.81596e+04   -9.43034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30547e+04   -7.31829e+06    1.50578e+06   -5.81250e+06    9.69618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10544e+02   -2.24451e+02   -1.33032e+00    5.86105e-06


DD  step 45634999  vol min/aver 0.720  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       45635000    91270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33341e+04    1.22388e+05    8.19675e+04    7.34888e+03   -2.33542e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58101e+04    7.33624e+05    1.13678e+06   -7.82262e+04   -9.43626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29537e+04   -7.32363e+06    1.50233e+06   -5.82130e+06    9.69786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09831e+02   -2.24834e+02    2.47841e+00    5.84477e-06

Writing checkpoint, step 45639350 at Tue Jan 17 08:32:32 2023



DD  step 45639999  vol min/aver 0.726  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       45640000    91280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31750e+04    1.23888e+05    8.24588e+04    7.54740e+03   -2.35596e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55364e+04    7.33699e+05    1.13342e+06   -7.80911e+04   -9.42575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31732e+04   -7.31450e+06    1.50557e+06   -5.80893e+06    9.69958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10500e+02   -2.24059e+02   -3.22529e+01    5.83116e-06


DD  step 45644999  vol min/aver 0.728  load imb.: force  4.8%  pme mesh/force 0.594
           Step           Time
       45645000    91290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33910e+04    1.23558e+05    8.19501e+04    7.40600e+03   -2.34049e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55649e+04    7.32553e+05    1.13813e+06   -7.81642e+04   -9.43195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28381e+04   -7.31813e+06    1.50437e+06   -5.81375e+06    9.70124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10253e+02   -2.24478e+02    1.38522e+01    5.86673e-06


DD  step 45649999  vol min/aver 0.726  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       45650000    91300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35295e+04    1.23338e+05    8.24551e+04    7.41554e+03   -2.34314e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56524e+04    7.33341e+05    1.13286e+06   -7.81971e+04   -9.42300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31274e+04   -7.31291e+06    1.50241e+06   -5.81050e+06    9.70292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09849e+02   -2.24667e+02   -5.25189e+00    5.90521e-06


DD  step 45654999  vol min/aver 0.729  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       45655000    91310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32971e+04    1.23317e+05    8.29363e+04    7.49706e+03   -2.39109e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58224e+04    7.33173e+05    1.13945e+06   -7.82553e+04   -9.43363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33546e+04   -7.31695e+06    1.50325e+06   -5.81369e+06    9.70464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10023e+02   -2.25001e+02    5.38721e+01    5.87402e-06


DD  step 45659999  vol min/aver 0.722  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       45660000    91320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35304e+04    1.24147e+05    8.22955e+04    7.26334e+03   -2.35471e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55254e+04    7.33456e+05    1.13738e+06   -7.82653e+04   -9.43161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26304e+04   -7.31719e+06    1.50194e+06   -5.81525e+06    9.70630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09752e+02   -2.25058e+02    2.97836e+01    5.84575e-06


DD  step 45664999  vol min/aver 0.718  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       45665000    91330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30860e+04    1.23699e+05    8.23921e+04    7.42749e+03   -2.34304e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57388e+04    7.33421e+05    1.13177e+06   -7.81026e+04   -9.42332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28108e+04   -7.31451e+06    1.50449e+06   -5.81002e+06    9.70786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10278e+02   -2.24124e+02   -3.08138e+01    5.85495e-06


DD  step 45669999  vol min/aver 0.722  load imb.: force  3.4%  pme mesh/force 0.573
           Step           Time
       45670000    91340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34947e+04    1.23575e+05    8.24525e+04    7.36076e+03   -2.34825e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53096e+04    7.33713e+05    1.13972e+06   -7.82625e+04   -9.43668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24581e+04   -7.32035e+06    1.50628e+06   -5.81406e+06    9.70946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10647e+02   -2.25042e+02    4.81505e+01    5.84501e-06


DD  step 45674999  vol min/aver 0.717  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       45675000    91350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32127e+04    1.23900e+05    8.28498e+04    7.66712e+03   -2.35010e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54294e+04    7.34486e+05    1.14023e+06   -7.81367e+04   -9.43624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28533e+04   -7.31726e+06    1.50435e+06   -5.81291e+06    9.71135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10248e+02   -2.24320e+02    5.33606e+00    5.79848e-06


DD  step 45679999  vol min/aver 0.716  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       45680000    91360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35944e+04    1.22890e+05    8.25720e+04    7.49752e+03   -2.35545e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55645e+04    7.33802e+05    1.13182e+06   -7.81370e+04   -9.42690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26801e+04   -7.31818e+06    1.50499e+06   -5.81318e+06    9.71293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10381e+02   -2.24322e+02   -5.53559e+01    5.85037e-06


DD  step 45684999  vol min/aver 0.711  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       45685000    91370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29812e+04    1.22823e+05    8.21671e+04    7.45875e+03   -2.32832e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58841e+04    7.34054e+05    1.13126e+06   -7.80514e+04   -9.42383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30170e+04   -7.31552e+06    1.50211e+06   -5.81341e+06    9.71458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09786e+02   -2.23831e+02   -4.91893e+01    5.82171e-06


DD  step 45689999  vol min/aver 0.719  load imb.: force  2.3%  pme mesh/force 0.574
           Step           Time
       45690000    91380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33126e+04    1.23713e+05    8.23877e+04    7.58857e+03   -2.36352e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54763e+04    7.34435e+05    1.14109e+06   -7.82411e+04   -9.44169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30985e+04   -7.32247e+06    1.50254e+06   -5.81992e+06    9.71642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09875e+02   -2.24919e+02    6.30006e+01    5.82410e-06


DD  step 45694999  vol min/aver 0.723  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       45695000    91390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37602e+04    1.22921e+05    8.21107e+04    7.36641e+03   -2.34826e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54602e+04    7.34369e+05    1.13064e+06   -7.82284e+04   -9.42463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31826e+04   -7.31653e+06    1.50235e+06   -5.81418e+06    9.71810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09836e+02   -2.24846e+02   -3.54349e+01    5.84422e-06


DD  step 45699999  vol min/aver 0.732  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       45700000    91400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31021e+04    1.23937e+05    8.27016e+04    7.44010e+03   -2.37949e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54660e+04    7.33868e+05    1.13505e+06   -7.82240e+04   -9.43554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26267e+04   -7.32337e+06    1.50247e+06   -5.82090e+06    9.71976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09860e+02   -2.24821e+02   -1.14087e+01    5.76840e-06


DD  step 45704999  vol min/aver 0.715  load imb.: force  2.7%  pme mesh/force 0.551
           Step           Time
       45705000    91410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38590e+04    1.23023e+05    8.26587e+04    7.33558e+03   -2.34554e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55275e+04    7.33228e+05    1.13702e+06   -7.82137e+04   -9.43368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28730e+04   -7.31983e+06    1.50204e+06   -5.81779e+06    9.72142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09772e+02   -2.24762e+02   -3.23082e+00    5.80184e-06


DD  step 45709999  vol min/aver 0.724  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       45710000    91420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31855e+04    1.24381e+05    8.24698e+04    7.32334e+03   -2.34577e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54832e+04    7.33174e+05    1.13570e+06   -7.81973e+04   -9.43444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30615e+04   -7.32133e+06    1.50318e+06   -5.81815e+06    9.72312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10007e+02   -2.24668e+02    1.17674e+01    5.78282e-06


DD  step 45714999  vol min/aver 0.723  load imb.: force  3.3%  pme mesh/force 0.570
           Step           Time
       45715000    91430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34345e+04    1.23872e+05    8.26597e+04    7.65178e+03   -2.33863e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55312e+04    7.33795e+05    1.13912e+06   -7.81442e+04   -9.43174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30612e+04   -7.31414e+06    1.50161e+06   -5.81254e+06    9.72489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09683e+02   -2.24363e+02    5.26678e+00    5.86231e-06


DD  step 45719999  vol min/aver 0.713  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       45720000    91440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29758e+04    1.23658e+05    8.25048e+04    7.13797e+03   -2.31748e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56993e+04    7.33740e+05    1.13151e+06   -7.81834e+04   -9.42753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30769e+04   -7.31859e+06    1.50424e+06   -5.81435e+06    9.72649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10226e+02   -2.24588e+02   -1.55914e+01    5.81943e-06


DD  step 45724999  vol min/aver 0.695  load imb.: force  3.0%  pme mesh/force 0.553
           Step           Time
       45725000    91450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33949e+04    1.22818e+05    8.21584e+04    7.23425e+03   -2.32898e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56683e+04    7.34217e+05    1.13633e+06   -7.82254e+04   -9.43518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31439e+04   -7.32173e+06    1.50473e+06   -5.81699e+06    9.72815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10327e+02   -2.24829e+02   -4.88930e+00    5.86044e-06


DD  step 45729999  vol min/aver 0.731  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       45730000    91460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36864e+04    1.24376e+05    8.26320e+04    7.34383e+03   -2.36710e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56047e+04    7.33180e+05    1.13620e+06   -7.81883e+04   -9.43022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28038e+04   -7.31625e+06    1.50673e+06   -5.80953e+06    9.72981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10738e+02   -2.24616e+02   -4.68196e+00    5.74357e-06


DD  step 45734999  vol min/aver 0.710  load imb.: force  2.3%  pme mesh/force 0.558
           Step           Time
       45735000    91470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36494e+04    1.23680e+05    8.24048e+04    7.25138e+03   -2.37075e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55524e+04    7.33756e+05    1.13517e+06   -7.80930e+04   -9.43121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28367e+04   -7.31871e+06    1.50476e+06   -5.81394e+06    9.73153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10333e+02   -2.24070e+02   -5.62821e+01    5.81783e-06


DD  step 45739999  vol min/aver 0.706  load imb.: force  3.3%  pme mesh/force 0.571
           Step           Time
       45740000    91480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38105e+04    1.23812e+05    8.22346e+04    7.46702e+03   -2.33310e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54810e+04    7.33226e+05    1.14021e+06   -7.81316e+04   -9.43185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31577e+04   -7.31392e+06    1.50424e+06   -5.80967e+06    9.73333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10226e+02   -2.24291e+02    2.02258e+01    5.78599e-06


DD  step 45744999  vol min/aver 0.731  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       45745000    91490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30573e+04    1.22564e+05    8.25384e+04    7.34411e+03   -2.35325e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57703e+04    7.34850e+05    1.13581e+06   -7.82768e+04   -9.43202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24486e+04   -7.31945e+06    1.50089e+06   -5.81856e+06    9.73493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09535e+02   -2.25124e+02    6.81534e+00    5.81125e-06


DD  step 45749999  vol min/aver 0.729  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       45750000    91500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38177e+04    1.22472e+05    8.21651e+04    7.43207e+03   -2.34949e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55339e+04    7.34080e+05    1.13489e+06   -7.81859e+04   -9.43056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29204e+04   -7.31893e+06    1.50230e+06   -5.81664e+06    9.73658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09825e+02   -2.24603e+02   -1.59026e+01    5.84413e-06


DD  step 45754999  vol min/aver 0.709  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       45755000    91510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33616e+04    1.24033e+05    8.26704e+04    7.47150e+03   -2.33262e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56014e+04    7.33607e+05    1.13543e+06   -7.81474e+04   -9.42695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30344e+04   -7.31321e+06    1.50353e+06   -5.80969e+06    9.73827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10078e+02   -2.24382e+02   -4.37397e+01    5.86672e-06


DD  step 45759999  vol min/aver 0.708  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       45760000    91520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31196e+04    1.22690e+05    8.26047e+04    7.28427e+03   -2.35766e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56066e+04    7.33924e+05    1.13376e+06   -7.82241e+04   -9.42452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32336e+04   -7.31411e+06    1.49961e+06   -5.81450e+06    9.73999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09271e+02   -2.24822e+02    1.43054e+01    5.82722e-06


DD  step 45764999  vol min/aver 0.720  load imb.: force  3.4%  pme mesh/force 0.548
           Step           Time
       45765000    91530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30609e+04    1.22835e+05    8.21938e+04    7.30163e+03   -2.32312e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58958e+04    7.32785e+05    1.14074e+06   -7.82577e+04   -9.43769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28750e+04   -7.32150e+06    1.50189e+06   -5.81961e+06    9.74171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09741e+02   -2.25015e+02    6.41398e+01    5.81835e-06


DD  step 45769999  vol min/aver 0.710  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       45770000    91540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31856e+04    1.23220e+05    8.22775e+04    7.36192e+03   -2.35256e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55751e+04    7.32902e+05    1.13972e+06   -7.82144e+04   -9.43538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28216e+04   -7.32005e+06    1.50180e+06   -5.81826e+06    9.74330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09722e+02   -2.24766e+02    5.54944e+00    5.85067e-06


DD  step 45774999  vol min/aver 0.719  load imb.: force  3.6%  pme mesh/force 0.585
           Step           Time
       45775000    91550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33905e+04    1.23393e+05    8.26354e+04    7.46427e+03   -2.35297e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59298e+04    7.33448e+05    1.13662e+06   -7.82413e+04   -9.43023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28009e+04   -7.31632e+06    1.50474e+06   -5.81158e+06    9.74506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10328e+02   -2.24920e+02    1.94347e+01    5.90489e-06

Writing checkpoint, step 45775300 at Tue Jan 17 08:47:32 2023



DD  step 45779999  vol min/aver 0.735  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       45780000    91560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33250e+04    1.23909e+05    8.21945e+04    7.38144e+03   -2.35792e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56189e+04    7.34018e+05    1.13835e+06   -7.82916e+04   -9.43425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31597e+04   -7.31816e+06    1.50270e+06   -5.81546e+06    9.74676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09908e+02   -2.25209e+02    7.86917e+01    5.78716e-06


DD  step 45784999  vol min/aver 0.707  load imb.: force  3.1%  pme mesh/force 0.547
           Step           Time
       45785000    91570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34058e+04    1.23564e+05    8.24585e+04    7.30241e+03   -2.36736e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51506e+04    7.32805e+05    1.13602e+06   -7.82379e+04   -9.43269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30413e+04   -7.32086e+06    1.50214e+06   -5.81872e+06    9.74836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09792e+02   -2.24901e+02   -1.29337e+01    5.86188e-06


DD  step 45789999  vol min/aver 0.711  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       45790000    91580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30280e+04    1.22352e+05    8.24449e+04    7.03270e+03   -2.36904e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56678e+04    7.35138e+05    1.13919e+06   -7.81915e+04   -9.43595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30625e+04   -7.31992e+06    1.50132e+06   -5.81859e+06    9.75001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09624e+02   -2.24635e+02   -1.85681e+01    5.84523e-06


DD  step 45794999  vol min/aver 0.733  load imb.: force  2.5%  pme mesh/force 0.552
           Step           Time
       45795000    91590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38698e+04    1.23507e+05    8.26056e+04    7.46884e+03   -2.34114e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55413e+04    7.33953e+05    1.13419e+06   -7.80926e+04   -9.42664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33903e+04   -7.31361e+06    1.50419e+06   -5.80942e+06    9.75175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10216e+02   -2.24067e+02   -6.37712e+00    5.81398e-06


DD  step 45799999  vol min/aver 0.712  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       45800000    91600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41889e+04    1.23717e+05    8.19466e+04    7.38961e+03   -2.33951e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53968e+04    7.32715e+05    1.13719e+06   -7.82053e+04   -9.43184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27165e+04   -7.31818e+06    1.50086e+06   -5.81732e+06    9.75348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09530e+02   -2.24713e+02   -2.76814e+01    5.82869e-06


DD  step 45804999  vol min/aver 0.718  load imb.: force  2.2%  pme mesh/force 0.549
           Step           Time
       45805000    91610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35034e+04    1.22764e+05    8.23010e+04    7.36755e+03   -2.34562e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60075e+04    7.34308e+05    1.13808e+06   -7.81038e+04   -9.43236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30334e+04   -7.31655e+06    1.50180e+06   -5.81475e+06    9.75519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09723e+02   -2.24131e+02    2.59761e+01    5.84792e-06


DD  step 45809999  vol min/aver 0.711  load imb.: force  2.2%  pme mesh/force 0.548
           Step           Time
       45810000    91620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37180e+04    1.22375e+05    8.21759e+04    7.19468e+03   -2.35718e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54949e+04    7.34086e+05    1.13495e+06   -7.80894e+04   -9.43219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29291e+04   -7.32093e+06    1.50086e+06   -5.82007e+06    9.75683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09528e+02   -2.24049e+02   -9.30300e+01    5.89438e-06


DD  step 45814999  vol min/aver 0.723  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       45815000    91630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35173e+04    1.23976e+05    8.21214e+04    7.38863e+03   -2.34321e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56364e+04    7.33829e+05    1.13741e+06   -7.82362e+04   -9.43501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.36351e+04   -7.31916e+06    1.50444e+06   -5.81473e+06    9.75852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10266e+02   -2.24891e+02    1.87201e+01    5.83943e-06


DD  step 45819999  vol min/aver 0.720  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       45820000    91640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31942e+04    1.22873e+05    8.25781e+04    7.45993e+03   -2.35286e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55045e+04    7.33663e+05    1.13752e+06   -7.82253e+04   -9.42918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32093e+04   -7.31494e+06    1.50288e+06   -5.81206e+06    9.76016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09944e+02   -2.24828e+02    4.40417e+01    5.96186e-06


DD  step 45824999  vol min/aver 0.728  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       45825000    91650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35313e+04    1.23244e+05    8.20612e+04    7.33188e+03   -2.34050e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57353e+04    7.32572e+05    1.13492e+06   -7.81931e+04   -9.43224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28100e+04   -7.32163e+06    1.50571e+06   -5.81592e+06    9.76192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10529e+02   -2.24644e+02    1.95279e+01    5.79306e-06


DD  step 45829999  vol min/aver 0.728  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       45830000    91660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32783e+04    1.23424e+05    8.24045e+04    7.32867e+03   -2.36304e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54416e+04    7.33898e+05    1.13547e+06   -7.81947e+04   -9.42874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30591e+04   -7.31626e+06    1.50429e+06   -5.81197e+06    9.76347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10236e+02   -2.24653e+02   -1.13484e+00    5.87017e-06


DD  step 45834999  vol min/aver 0.742  load imb.: force  3.3%  pme mesh/force 0.564
           Step           Time
       45835000    91670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31286e+04    1.23734e+05    8.20929e+04    7.38123e+03   -2.34543e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57438e+04    7.34167e+05    1.13325e+06   -7.80923e+04   -9.42278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31775e+04   -7.31165e+06    1.50400e+06   -5.80765e+06    9.76531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10176e+02   -2.24066e+02   -4.51999e+00    5.85215e-06


DD  step 45839999  vol min/aver 0.730  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       45840000    91680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33968e+04    1.23321e+05    8.25763e+04    7.17525e+03   -2.32297e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55899e+04    7.33840e+05    1.13755e+06   -7.81705e+04   -9.43135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32463e+04   -7.31605e+06    1.49896e+06   -5.81709e+06    9.76701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09137e+02   -2.24514e+02    2.45992e+01    5.83315e-06


DD  step 45844999  vol min/aver 0.719  load imb.: force  3.6%  pme mesh/force 0.582
           Step           Time
       45845000    91690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34484e+04    1.23286e+05    8.22294e+04    7.24738e+03   -2.34907e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57335e+04    7.34086e+05    1.14368e+06   -7.81227e+04   -9.43883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34832e+04   -7.31725e+06    1.50438e+06   -5.81287e+06    9.76862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10255e+02   -2.24240e+02    5.66824e+01    5.89795e-06


DD  step 45849999  vol min/aver 0.726  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       45850000    91700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31830e+04    1.23163e+05    8.25988e+04    7.38587e+03   -2.35555e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57718e+04    7.32804e+05    1.13048e+06   -7.81596e+04   -9.42211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32047e+04   -7.31523e+06    1.49981e+06   -5.81542e+06    9.77040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09312e+02   -2.24452e+02   -6.05159e+01    5.85913e-06


DD  step 45854999  vol min/aver 0.736  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       45855000    91710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37998e+04    1.23230e+05    8.28219e+04    7.50127e+03   -2.36378e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55947e+04    7.33542e+05    1.14296e+06   -7.81407e+04   -9.43674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30951e+04   -7.31598e+06    1.49864e+06   -5.81734e+06    9.77214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09071e+02   -2.24343e+02    3.48406e+01    5.89310e-06


DD  step 45859999  vol min/aver 0.728  load imb.: force  2.9%  pme mesh/force 0.552
           Step           Time
       45860000    91720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34578e+04    1.23283e+05    8.30154e+04    7.57135e+03   -2.36212e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59026e+04    7.33102e+05    1.13372e+06   -7.81679e+04   -9.42653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32857e+04   -7.31498e+06    1.50703e+06   -5.80795e+06    9.77366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10801e+02   -2.24499e+02    2.68076e+01    5.92535e-06


DD  step 45864999  vol min/aver 0.739  load imb.: force  3.3%  pme mesh/force 0.561
           Step           Time
       45865000    91730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26898e+04    1.23355e+05    8.25716e+04    7.38254e+03   -2.36957e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57985e+04    7.34001e+05    1.13993e+06   -7.82222e+04   -9.43792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30166e+04   -7.32109e+06    1.50461e+06   -5.81648e+06    9.77546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10302e+02   -2.24810e+02    1.70175e+01    5.81590e-06


DD  step 45869999  vol min/aver 0.739  load imb.: force  2.5%  pme mesh/force 0.544
           Step           Time
       45870000    91740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37987e+04    1.22521e+05    8.20143e+04    7.49784e+03   -2.33587e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57616e+04    7.34326e+05    1.13795e+06   -7.82303e+04   -9.42898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33263e+04   -7.31338e+06    1.50224e+06   -5.81114e+06    9.77722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09813e+02   -2.24857e+02    4.82322e+01    5.83161e-06


DD  step 45874999  vol min/aver 0.735  load imb.: force  2.8%  pme mesh/force 0.576
           Step           Time
       45875000    91750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31033e+04    1.23217e+05    8.21728e+04    7.43695e+03   -2.33347e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54967e+04    7.32590e+05    1.13380e+06   -7.81785e+04   -9.42921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29252e+04   -7.31998e+06    1.50119e+06   -5.81880e+06    9.77886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09596e+02   -2.24560e+02   -2.67010e+01    5.80303e-06


DD  step 45879999  vol min/aver 0.727  load imb.: force  3.7%  pme mesh/force 0.573
           Step           Time
       45880000    91760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37543e+04    1.22568e+05    8.28151e+04    7.41065e+03   -2.37554e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55308e+04    7.34372e+05    1.13812e+06   -7.81386e+04   -9.43101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30338e+04   -7.31530e+06    1.50637e+06   -5.80892e+06    9.78049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10665e+02   -2.24331e+02   -1.12622e+01    5.85782e-06


DD  step 45884999  vol min/aver 0.727  load imb.: force  2.6%  pme mesh/force 0.567
           Step           Time
       45885000    91770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35991e+04    1.23537e+05    8.24424e+04    7.36854e+03   -2.32782e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57199e+04    7.32774e+05    1.13573e+06   -7.81228e+04   -9.42682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30053e+04   -7.31405e+06    1.50174e+06   -5.81231e+06    9.78225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09710e+02   -2.24240e+02   -3.19599e+01    5.78740e-06


DD  step 45889999  vol min/aver 0.737  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       45890000    91780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37889e+04    1.23575e+05    8.23127e+04    7.51195e+03   -2.36307e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57886e+04    7.33837e+05    1.13206e+06   -7.81272e+04   -9.42325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32044e+04   -7.31293e+06    1.50591e+06   -5.80702e+06    9.78404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10570e+02   -2.24266e+02   -1.72590e+01    5.87071e-06


DD  step 45894999  vol min/aver 0.731  load imb.: force  3.6%  pme mesh/force 0.549
           Step           Time
       45895000    91790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.24968e+04    1.23015e+05    8.18895e+04    7.30435e+03   -2.35007e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56925e+04    7.33858e+05    1.13307e+06   -7.81957e+04   -9.43163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29934e+04   -7.32301e+06    1.50523e+06   -5.81778e+06    9.78560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10430e+02   -2.24659e+02   -6.72737e+00    5.75026e-06


DD  step 45899999  vol min/aver 0.731  load imb.: force  2.2%  pme mesh/force 0.552
           Step           Time
       45900000    91800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35006e+04    1.23497e+05    8.28516e+04    7.64682e+03   -2.33237e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56998e+04    7.33140e+05    1.13126e+06   -7.80849e+04   -9.42183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30058e+04   -7.31264e+06    1.50358e+06   -5.80906e+06    9.78742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10089e+02   -2.24023e+02   -6.88899e+01    5.88068e-06


DD  step 45904999  vol min/aver 0.721  load imb.: force  2.5%  pme mesh/force 0.551
           Step           Time
       45905000    91810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39391e+04    1.23178e+05    8.22227e+04    7.33835e+03   -2.35314e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55315e+04    7.34002e+05    1.13631e+06   -7.82159e+04   -9.43254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29270e+04   -7.31884e+06    1.50584e+06   -5.81300e+06    9.78916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10555e+02   -2.24775e+02   -1.65053e+01    5.83156e-06


DD  step 45909999  vol min/aver 0.732  load imb.: force  2.4%  pme mesh/force 0.551
           Step           Time
       45910000    91820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36396e+04    1.24136e+05    8.22816e+04    7.34754e+03   -2.33925e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56037e+04    7.32871e+05    1.13876e+06   -7.81695e+04   -9.42969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34140e+04   -7.31320e+06    1.50287e+06   -5.81033e+06    9.79087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09944e+02   -2.24508e+02    2.67522e+01    5.87334e-06

Writing checkpoint, step 45911350 at Tue Jan 17 09:02:32 2023



DD  step 45914999  vol min/aver 0.729  load imb.: force  3.2%  pme mesh/force 0.557
           Step           Time
       45915000    91830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31934e+04    1.23314e+05    8.23571e+04    7.47257e+03   -2.34561e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56036e+04    7.34083e+05    1.13679e+06   -7.83403e+04   -9.43377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31576e+04   -7.31959e+06    1.50098e+06   -5.81862e+06    9.79250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09553e+02   -2.25489e+02    4.52576e+01    5.79125e-06


DD  step 45919999  vol min/aver 0.696  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       45920000    91840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39267e+04    1.23115e+05    8.22319e+04    7.25633e+03   -2.37171e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58076e+04    7.33877e+05    1.14021e+06   -7.83196e+04   -9.43848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27604e+04   -7.32133e+06    1.50418e+06   -5.81715e+06    9.79416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10213e+02   -2.25370e+02   -2.24693e+00    5.84001e-06


DD  step 45924999  vol min/aver 0.732  load imb.: force  2.9%  pme mesh/force 0.551
           Step           Time
       45925000    91850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38560e+04    1.22363e+05    8.22473e+04    7.35023e+03   -2.37257e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52673e+04    7.33120e+05    1.13503e+06   -7.81333e+04   -9.43345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29665e+04   -7.32311e+06    1.50210e+06   -5.82101e+06    9.79583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09785e+02   -2.24301e+02   -3.51981e+01    5.87167e-06


DD  step 45929999  vol min/aver 0.727  load imb.: force  3.7%  pme mesh/force 0.551
           Step           Time
       45930000    91860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32868e+04    1.22842e+05    8.24896e+04    7.24334e+03   -2.34458e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56798e+04    7.33449e+05    1.13765e+06   -7.82062e+04   -9.43042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26931e+04   -7.31674e+06    1.50042e+06   -5.81632e+06    9.79768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09437e+02   -2.24719e+02    1.56336e+01    5.87387e-06


DD  step 45934999  vol min/aver 0.725  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       45935000    91870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38671e+04    1.24058e+05    8.23404e+04    7.44129e+03   -2.35036e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57429e+04    7.32885e+05    1.13160e+06   -7.81778e+04   -9.42598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29356e+04   -7.31679e+06    1.50113e+06   -5.81566e+06    9.79939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09585e+02   -2.24556e+02   -1.31786e+01    5.87142e-06


DD  step 45939999  vol min/aver 0.723  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       45940000    91880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29185e+04    1.24128e+05    8.24457e+04    7.57514e+03   -2.34169e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57220e+04    7.32474e+05    1.13414e+06   -7.81138e+04   -9.42461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30960e+04   -7.31364e+06    1.50385e+06   -5.80979e+06    9.80099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10144e+02   -2.24189e+02    2.43021e+01    5.84032e-06


DD  step 45944999  vol min/aver 0.694  load imb.: force  3.7%  pme mesh/force 0.582
           Step           Time
       45945000    91890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30183e+04    1.23940e+05    8.17811e+04    7.42045e+03   -2.34807e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57152e+04    7.33969e+05    1.13865e+06   -7.82037e+04   -9.43323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30573e+04   -7.31736e+06    1.49799e+06   -5.81937e+06    9.80279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08938e+02   -2.24705e+02    5.36901e+01    5.87110e-06


DD  step 45949999  vol min/aver 0.741  load imb.: force  2.8%  pme mesh/force 0.547
           Step           Time
       45950000    91900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41703e+04    1.23939e+05    8.24526e+04    7.30304e+03   -2.36939e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51414e+04    7.32487e+05    1.12944e+06   -7.81187e+04   -9.41760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28228e+04   -7.31165e+06    1.50245e+06   -5.80920e+06    9.80435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09857e+02   -2.24217e+02   -1.13265e+02    5.92334e-06


DD  step 45954999  vol min/aver 0.739  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       45955000    91910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40487e+04    1.23010e+05    8.19624e+04    7.43721e+03   -2.33588e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55865e+04    7.33136e+05    1.13629e+06   -7.82281e+04   -9.42869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31578e+04   -7.31564e+06    1.50106e+06   -5.81458e+06    9.80617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09570e+02   -2.24845e+02    1.42406e+00    5.86594e-06


DD  step 45959999  vol min/aver 0.738  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       45960000    91920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32130e+04    1.23944e+05    8.23500e+04    7.57067e+03   -2.35105e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55279e+04    7.32133e+05    1.13691e+06   -7.81456e+04   -9.43372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28777e+04   -7.32086e+06    1.49989e+06   -5.82096e+06    9.80776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09329e+02   -2.24371e+02   -2.00558e+01    5.79697e-06


DD  step 45964999  vol min/aver 0.721  load imb.: force  3.7%  pme mesh/force 0.579
           Step           Time
       45965000    91930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32709e+04    1.23543e+05    8.28112e+04    7.39273e+03   -2.34881e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55136e+04    7.33380e+05    1.13381e+06   -7.81968e+04   -9.42949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29751e+04   -7.31848e+06    1.50333e+06   -5.81515e+06    9.80947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10038e+02   -2.24665e+02   -2.57225e+01    5.81129e-06


DD  step 45969999  vol min/aver 0.728  load imb.: force  3.4%  pme mesh/force 0.571
           Step           Time
       45970000    91940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31788e+04    1.22104e+05    8.22258e+04    7.28722e+03   -2.34423e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57266e+04    7.33903e+05    1.13266e+06   -7.81434e+04   -9.42772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27206e+04   -7.31949e+06    1.50233e+06   -5.81717e+06    9.81108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09831e+02   -2.24358e+02   -4.62858e+01    5.80179e-06


DD  step 45974999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       45975000    91950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40007e+04    1.23044e+05    8.22165e+04    7.33810e+03   -2.36269e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58214e+04    7.33903e+05    1.13398e+06   -7.82120e+04   -9.42307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30161e+04   -7.31159e+06    1.50250e+06   -5.80909e+06    9.81288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09866e+02   -2.24752e+02   -2.45084e+01    5.84487e-06


DD  step 45979999  vol min/aver 0.734  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       45980000    91960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33086e+04    1.23557e+05    8.20478e+04    7.24241e+03   -2.34598e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57090e+04    7.32723e+05    1.13451e+06   -7.81806e+04   -9.42865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29925e+04   -7.31820e+06    1.50495e+06   -5.81325e+06    9.81444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10372e+02   -2.24572e+02    1.78669e+01    5.82491e-06


DD  step 45984999  vol min/aver 0.724  load imb.: force  2.4%  pme mesh/force 0.545
           Step           Time
       45985000    91970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34627e+04    1.23245e+05    8.27089e+04    7.28291e+03   -2.34236e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55834e+04    7.33145e+05    1.13155e+06   -7.82607e+04   -9.41878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32998e+04   -7.31019e+06    1.50155e+06   -5.80864e+06    9.81622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09670e+02   -2.25032e+02   -2.20750e+01    5.83851e-06


DD  step 45989999  vol min/aver 0.723  load imb.: force  2.3%  pme mesh/force 0.562
           Step           Time
       45990000    91980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31353e+04    1.23947e+05    8.24187e+04    7.52914e+03   -2.34226e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60044e+04    7.33788e+05    1.13250e+06   -7.82577e+04   -9.42523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28312e+04   -7.31476e+06    1.50558e+06   -5.80918e+06    9.81784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10502e+02   -2.25015e+02   -1.27392e+01    5.79193e-06


DD  step 45994999  vol min/aver 0.725  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       45995000    91990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35026e+04    1.22676e+05    8.27550e+04    7.22699e+03   -2.31538e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.63410e+04    7.33377e+05    1.13134e+06   -7.82023e+04   -9.42664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32285e+04   -7.31755e+06    1.50300e+06   -5.81455e+06    9.81962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09970e+02   -2.24696e+02    3.44447e+00    5.85980e-06


DD  step 45999999  vol min/aver 0.718  load imb.: force  2.6%  pme mesh/force 0.550
           Step           Time
       46000000    92000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31244e+04    1.23513e+05    8.21918e+04    7.40356e+03   -2.35971e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58613e+04    7.32664e+05    1.13727e+06   -7.81887e+04   -9.42736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29769e+04   -7.31414e+06    1.50644e+06   -5.80770e+06    9.82125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10680e+02   -2.24618e+02    4.65399e+01    5.87070e-06


DD  step 46004999  vol min/aver 0.711  load imb.: force  2.7%  pme mesh/force 0.551
           Step           Time
       46005000    92010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34564e+04    1.23107e+05    8.25595e+04    7.54211e+03   -2.34749e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54791e+04    7.33814e+05    1.13924e+06   -7.82404e+04   -9.43383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26753e+04   -7.31768e+06    1.50273e+06   -5.81495e+06    9.82301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09914e+02   -2.24915e+02    1.61783e+01    5.84522e-06


DD  step 46009999  vol min/aver 0.727  load imb.: force  3.2%  pme mesh/force 0.553
           Step           Time
       46010000    92020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.25120e+04    1.23150e+05    8.23212e+04    7.40209e+03   -2.30696e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.61046e+04    7.32980e+05    1.13961e+06   -7.81961e+04   -9.42838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28691e+04   -7.31269e+06    1.50290e+06   -5.80979e+06    9.82462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09950e+02   -2.24661e+02    5.89698e+01    5.87726e-06


DD  step 46014999  vol min/aver 0.723  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       46015000    92030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34234e+04    1.22594e+05    8.25325e+04    7.30059e+03   -2.38038e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55170e+04    7.33464e+05    1.13349e+06   -7.81912e+04   -9.42830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29831e+04   -7.31900e+06    1.49873e+06   -5.82028e+06    9.82633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09088e+02   -2.24633e+02   -9.40128e+00    5.86433e-06


DD  step 46019999  vol min/aver 0.715  load imb.: force  2.3%  pme mesh/force 0.546
           Step           Time
       46020000    92040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35417e+04    1.23472e+05    8.26834e+04    7.33970e+03   -2.35960e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56947e+04    7.32766e+05    1.13835e+06   -7.81963e+04   -9.43546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30792e+04   -7.32032e+06    1.50399e+06   -5.81633e+06    9.82803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10174e+02   -2.24662e+02    1.38158e+01    5.87634e-06


DD  step 46024999  vol min/aver 0.716  load imb.: force  2.1%  pme mesh/force 0.547
           Step           Time
       46025000    92050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30167e+04    1.23719e+05    8.23076e+04    7.28831e+03   -2.33769e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57791e+04    7.32949e+05    1.13149e+06   -7.81174e+04   -9.42288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31009e+04   -7.31472e+06    1.49979e+06   -5.81493e+06    9.82975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09308e+02   -2.24209e+02   -4.72181e+01    5.82884e-06


DD  step 46029999  vol min/aver 0.734  load imb.: force  3.0%  pme mesh/force 0.551
           Step           Time
       46030000    92060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34573e+04    1.23984e+05    8.19669e+04    7.49559e+03   -2.36038e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54132e+04    7.31904e+05    1.14004e+06   -7.81881e+04   -9.43318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30310e+04   -7.31768e+06    1.50258e+06   -5.81510e+06    9.83138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09883e+02   -2.24615e+02    4.47687e+01    5.79929e-06


DD  step 46034999  vol min/aver 0.711  load imb.: force  4.6%  pme mesh/force 0.575
           Step           Time
       46035000    92070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32728e+04    1.22832e+05    8.25620e+04    7.42778e+03   -2.33358e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56590e+04    7.32701e+05    1.13767e+06   -7.81735e+04   -9.42916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29901e+04   -7.31556e+06    1.50200e+06   -5.81356e+06    9.83309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09763e+02   -2.24531e+02    1.67211e+01    5.89684e-06


DD  step 46039999  vol min/aver 0.717  load imb.: force  2.6%  pme mesh/force 0.551
           Step           Time
       46040000    92080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33812e+04    1.22842e+05    8.25606e+04    7.40126e+03   -2.38638e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59095e+04    7.34112e+05    1.13313e+06   -7.82386e+04   -9.43198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29763e+04   -7.32176e+06    1.50228e+06   -5.81948e+06    9.83474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09821e+02   -2.24905e+02   -1.65954e+01    5.80919e-06


DD  step 46044999  vol min/aver 0.727  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       46045000    92090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32656e+04    1.23371e+05    8.20620e+04    7.39956e+03   -2.33830e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56185e+04    7.33209e+05    1.13612e+06   -7.82012e+04   -9.43209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27227e+04   -7.31991e+06    1.50094e+06   -5.81897e+06    9.83641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09545e+02   -2.24690e+02    2.70691e-01    5.78140e-06

Writing checkpoint, step 46047450 at Tue Jan 17 09:17:32 2023



DD  step 46049999  vol min/aver 0.740  load imb.: force  2.5%  pme mesh/force 0.545
           Step           Time
       46050000    92100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36090e+04    1.23181e+05    8.21368e+04    7.23161e+03   -2.35293e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57647e+04    7.33462e+05    1.13587e+06   -7.82388e+04   -9.43337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29680e+04   -7.32091e+06    1.50136e+06   -5.81955e+06    9.83821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09632e+02   -2.24906e+02   -1.84325e+00    5.85639e-06


DD  step 46054999  vol min/aver 0.718  load imb.: force  3.3%  pme mesh/force 0.560
           Step           Time
       46055000    92110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31584e+04    1.21963e+05    8.23051e+04    7.46615e+03   -2.39639e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56284e+04    7.34621e+05    1.13671e+06   -7.82592e+04   -9.43660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28186e+04   -7.32416e+06    1.50357e+06   -5.82059e+06    9.83978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10088e+02   -2.25023e+02    7.01514e+00    5.83739e-06


DD  step 46059999  vol min/aver 0.719  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       46060000    92120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.25959e+04    1.22593e+05    8.26362e+04    7.52812e+03   -2.33363e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58685e+04    7.34111e+05    1.13275e+06   -7.81968e+04   -9.42914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34570e+04   -7.31913e+06    1.50294e+06   -5.81620e+06    9.84147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09957e+02   -2.24665e+02   -2.93103e+01    5.91174e-06


DD  step 46064999  vol min/aver 0.728  load imb.: force  3.6%  pme mesh/force 0.564
           Step           Time
       46065000    92130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31996e+04    1.22858e+05    8.22885e+04    7.64302e+03   -2.35119e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56115e+04    7.33110e+05    1.13529e+06   -7.81705e+04   -9.42917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32776e+04   -7.31758e+06    1.50457e+06   -5.81301e+06    9.84327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10294e+02   -2.24514e+02   -1.79691e+01    5.81578e-06


DD  step 46069999  vol min/aver 0.712  load imb.: force  2.5%  pme mesh/force 0.549
           Step           Time
       46070000    92140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28174e+04    1.22912e+05    8.25169e+04    7.47515e+03   -2.36184e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53172e+04    7.34784e+05    1.13870e+06   -7.81729e+04   -9.43291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31161e+04   -7.31706e+06    1.49820e+06   -5.81886e+06    9.84503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08980e+02   -2.24528e+02    1.47660e+01    5.85030e-06


DD  step 46074999  vol min/aver 0.736  load imb.: force  2.5%  pme mesh/force 0.550
           Step           Time
       46075000    92150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31471e+04    1.23645e+05    8.25602e+04    7.33107e+03   -2.33692e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57507e+04    7.32757e+05    1.13623e+06   -7.81959e+04   -9.42687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30354e+04   -7.31398e+06    1.50434e+06   -5.80964e+06    9.84668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10245e+02   -2.24660e+02    2.46872e+01    5.89885e-06


DD  step 46079999  vol min/aver 0.724  load imb.: force  3.4%  pme mesh/force 0.552
           Step           Time
       46080000    92160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32883e+04    1.23560e+05    8.22380e+04    7.45055e+03   -2.33640e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55236e+04    7.33300e+05    1.13773e+06   -7.81308e+04   -9.43078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29017e+04   -7.31628e+06    1.49963e+06   -5.81666e+06    9.84848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09274e+02   -2.24286e+02   -2.22839e+01    5.83300e-06


DD  step 46084999  vol min/aver 0.733  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       46085000    92170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36013e+04    1.23558e+05    8.29141e+04    7.29479e+03   -2.37972e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56923e+04    7.33069e+05    1.13643e+06   -7.82241e+04   -9.42917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30616e+04   -7.31557e+06    1.50380e+06   -5.81177e+06    9.85016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10135e+02   -2.24822e+02    2.40867e+01    5.84759e-06


DD  step 46089999  vol min/aver 0.718  load imb.: force  2.6%  pme mesh/force 0.551
           Step           Time
       46090000    92180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34240e+04    1.23878e+05    8.29197e+04    7.43790e+03   -2.37963e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52847e+04    7.32712e+05    1.13509e+06   -7.81568e+04   -9.43304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33418e+04   -7.32091e+06    1.50322e+06   -5.81769e+06    9.85187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10015e+02   -2.24435e+02   -4.17254e+01    5.88180e-06


DD  step 46094999  vol min/aver 0.720  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       46095000    92190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36023e+04    1.23380e+05    8.27562e+04    7.39993e+03   -2.34309e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57680e+04    7.32566e+05    1.13583e+06   -7.82685e+04   -9.43070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30483e+04   -7.31804e+06    1.50720e+06   -5.81085e+06    9.85347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10836e+02   -2.25076e+02    1.40319e+01    5.84855e-06


DD  step 46099999  vol min/aver 0.733  load imb.: force  2.9%  pme mesh/force 0.541
           Step           Time
       46100000    92200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31207e+04    1.23007e+05    8.22950e+04    7.28625e+03   -2.32866e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58793e+04    7.33223e+05    1.13527e+06   -7.82974e+04   -9.42758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29901e+04   -7.31609e+06    1.50344e+06   -5.81266e+06    9.85517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10060e+02   -2.25243e+02    4.21375e+01    5.87101e-06


DD  step 46104999  vol min/aver 0.746  load imb.: force  2.5%  pme mesh/force 0.544
           Step           Time
       46105000    92210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28975e+04    1.23152e+05    8.26662e+04    7.60479e+03   -2.36180e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57294e+04    7.33927e+05    1.13901e+06   -7.81934e+04   -9.43442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31966e+04   -7.31804e+06    1.50436e+06   -5.81369e+06    9.85683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10250e+02   -2.24645e+02    3.57549e+01    5.87451e-06


DD  step 46109999  vol min/aver 0.723  load imb.: force  3.4%  pme mesh/force 0.570
           Step           Time
       46110000    92220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33872e+04    1.22945e+05    8.21764e+04    7.23468e+03   -2.36339e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57514e+04    7.32909e+05    1.13501e+06   -7.81935e+04   -9.42668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28569e+04   -7.31624e+06    1.49962e+06   -5.81661e+06    9.85851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09274e+02   -2.24646e+02    1.87617e+01    5.81063e-06


DD  step 46114999  vol min/aver 0.730  load imb.: force  3.0%  pme mesh/force 0.553
           Step           Time
       46115000    92230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34279e+04    1.21829e+05    8.24070e+04    7.27156e+03   -2.33970e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58865e+04    7.34667e+05    1.13654e+06   -7.82735e+04   -9.43901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28836e+04   -7.32577e+06    1.50017e+06   -5.82560e+06    9.86030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09387e+02   -2.25105e+02   -1.61620e+01    5.83245e-06


DD  step 46119999  vol min/aver 0.732  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       46120000    92240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36206e+04    1.23256e+05    8.22921e+04    7.44901e+03   -2.36030e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54260e+04    7.33712e+05    1.13026e+06   -7.81507e+04   -9.42614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34016e+04   -7.31848e+06    1.50451e+06   -5.81396e+06    9.86184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10282e+02   -2.24400e+02   -8.93481e+01    5.80700e-06


DD  step 46124999  vol min/aver 0.721  load imb.: force  3.2%  pme mesh/force 0.555
           Step           Time
       46125000    92250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40268e+04    1.23491e+05    8.25115e+04    7.30165e+03   -2.33287e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54840e+04    7.32805e+05    1.13550e+06   -7.82502e+04   -9.43068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28446e+04   -7.31830e+06    1.50251e+06   -5.81579e+06    9.86362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09870e+02   -2.24971e+02   -1.54485e+01    5.81574e-06


DD  step 46129999  vol min/aver 0.730  load imb.: force  3.2%  pme mesh/force 0.554
           Step           Time
       46130000    92260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32198e+04    1.22968e+05    8.29475e+04    7.54284e+03   -2.34895e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58801e+04    7.33561e+05    1.13663e+06   -7.83224e+04   -9.43318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28182e+04   -7.31943e+06    1.50349e+06   -5.81594e+06    9.86523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10070e+02   -2.25386e+02    7.68342e+01    5.90827e-06


DD  step 46134999  vol min/aver 0.730  load imb.: force  3.1%  pme mesh/force 0.546
           Step           Time
       46135000    92270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33263e+04    1.23447e+05    8.24730e+04    7.37958e+03   -2.33416e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54057e+04    7.33827e+05    1.13737e+06   -7.82044e+04   -9.43278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25978e+04   -7.31850e+06    1.50279e+06   -5.81571e+06    9.86680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09926e+02   -2.24709e+02    3.12700e+01    5.90286e-06


DD  step 46139999  vol min/aver 0.718  load imb.: force  3.4%  pme mesh/force 0.567
           Step           Time
       46140000    92280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39402e+04    1.23530e+05    8.25863e+04    7.51308e+03   -2.35766e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53368e+04    7.33889e+05    1.13894e+06   -7.82002e+04   -9.43050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33917e+04   -7.31315e+06    1.50437e+06   -5.80878e+06    9.86863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10252e+02   -2.24685e+02    3.51839e+01    5.80434e-06


DD  step 46144999  vol min/aver 0.728  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       46145000    92290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38500e+04    1.24003e+05    8.25864e+04    7.31599e+03   -2.35431e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54605e+04    7.32441e+05    1.13723e+06   -7.81652e+04   -9.43330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31304e+04   -7.31899e+06    1.50566e+06   -5.81333e+06    9.87017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10518e+02   -2.24483e+02   -2.17422e-01    5.79797e-06


DD  step 46149999  vol min/aver 0.723  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       46150000    92300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37865e+04    1.24054e+05    8.24287e+04    7.20860e+03   -2.36500e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56565e+04    7.32760e+05    1.12805e+06   -7.80947e+04   -9.41738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33008e+04   -7.31188e+06    1.50383e+06   -5.80806e+06    9.87183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10140e+02   -2.24079e+02   -6.49665e+01    5.86555e-06


DD  step 46154999  vol min/aver 0.730  load imb.: force  3.1%  pme mesh/force 0.556
           Step           Time
       46155000    92310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34419e+04    1.23580e+05    8.24637e+04    7.36375e+03   -2.33051e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57269e+04    7.32984e+05    1.14017e+06   -7.81616e+04   -9.43575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32934e+04   -7.31819e+06    1.50112e+06   -5.81708e+06    9.87352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09582e+02   -2.24463e+02    3.33705e+01    5.83928e-06


DD  step 46159999  vol min/aver 0.720  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       46160000    92320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35021e+04    1.22988e+05    8.24773e+04    7.23886e+03   -2.34448e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56645e+04    7.33080e+05    1.13433e+06   -7.81913e+04   -9.42891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26778e+04   -7.31859e+06    1.50282e+06   -5.81577e+06    9.87520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09933e+02   -2.24633e+02   -7.57751e-01    5.85529e-06


DD  step 46164999  vol min/aver 0.728  load imb.: force  2.6%  pme mesh/force 0.562
           Step           Time
       46165000    92330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33614e+04    1.23354e+05    8.21426e+04    7.28033e+03   -2.34258e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54779e+04    7.33704e+05    1.13949e+06   -7.81773e+04   -9.43174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27947e+04   -7.31573e+06    1.49916e+06   -5.81657e+06    9.87695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09178e+02   -2.24553e+02    3.65143e+00    5.78357e-06


DD  step 46169999  vol min/aver 0.716  load imb.: force  2.1%  pme mesh/force 0.545
           Step           Time
       46170000    92340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32196e+04    1.22770e+05    8.17489e+04    7.40912e+03   -2.33393e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59696e+04    7.33762e+05    1.13686e+06   -7.81415e+04   -9.42913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30144e+04   -7.31586e+06    1.50411e+06   -5.81174e+06    9.87862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10200e+02   -2.24347e+02    1.86810e+01    5.81801e-06


DD  step 46174999  vol min/aver 0.729  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       46175000    92350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33208e+04    1.24673e+05    8.19379e+04    7.62831e+03   -2.34715e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55433e+04    7.31871e+05    1.13527e+06   -7.82261e+04   -9.43258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30274e+04   -7.32100e+06    1.50325e+06   -5.81775e+06    9.88028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10022e+02   -2.24833e+02    8.97717e+00    5.86097e-06


DD  step 46179999  vol min/aver 0.726  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       46180000    92360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32801e+04    1.23570e+05    8.20689e+04    7.38770e+03   -2.33428e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58622e+04    7.33015e+05    1.13557e+06   -7.82600e+04   -9.43307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31255e+04   -7.32080e+06    1.50118e+06   -5.81962e+06    9.88199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09595e+02   -2.25028e+02    2.66265e+01    5.79728e-06

Writing checkpoint, step 46183400 at Tue Jan 17 09:32:32 2023



DD  step 46184999  vol min/aver 0.710  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       46185000    92370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27004e+04    1.24101e+05    8.20893e+04    7.48800e+03   -2.35477e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59650e+04    7.33450e+05    1.13789e+06   -7.81983e+04   -9.43000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30251e+04   -7.31503e+06    1.50781e+06   -5.80722e+06    9.88356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10962e+02   -2.24673e+02    7.73782e+01    5.84094e-06


DD  step 46189999  vol min/aver 0.738  load imb.: force  2.4%  pme mesh/force 0.548
           Step           Time
       46190000    92380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37784e+04    1.23834e+05    8.23193e+04    7.31227e+03   -2.36592e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53358e+04    7.32689e+05    1.13508e+06   -7.80931e+04   -9.42530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33411e+04   -7.31335e+06    1.50580e+06   -5.80755e+06    9.88524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10548e+02   -2.24070e+02   -4.64552e+01    5.88358e-06


DD  step 46194999  vol min/aver 0.747  load imb.: force  2.5%  pme mesh/force 0.552
           Step           Time
       46195000    92390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35025e+04    1.23335e+05    8.25197e+04    7.33581e+03   -2.36379e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56006e+04    7.32998e+05    1.13568e+06   -7.81888e+04   -9.43052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31195e+04   -7.31825e+06    1.50646e+06   -5.81180e+06    9.88688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10683e+02   -2.24619e+02    7.81432e+00    5.82139e-06


DD  step 46199999  vol min/aver 0.726  load imb.: force  3.3%  pme mesh/force 0.548
           Step           Time
       46200000    92400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42147e+04    1.23768e+05    8.25835e+04    7.38193e+03   -2.36038e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54771e+04    7.32013e+05    1.13476e+06   -7.82182e+04   -9.42440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29598e+04   -7.31306e+06    1.50641e+06   -5.80666e+06    9.88866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10672e+02   -2.24788e+02    1.84933e+01    5.79886e-06


DD  step 46204999  vol min/aver 0.726  load imb.: force  3.5%  pme mesh/force 0.573
           Step           Time
       46205000    92410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31064e+04    1.22247e+05    8.22101e+04    7.34989e+03   -2.35951e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57187e+04    7.32331e+05    1.14013e+06   -7.82679e+04   -9.43888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26893e+04   -7.32496e+06    1.49770e+06   -5.82726e+06    9.89048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08876e+02   -2.25073e+02    6.50224e+01    5.80839e-06


DD  step 46209999  vol min/aver 0.725  load imb.: force  3.1%  pme mesh/force 0.552
           Step           Time
       46210000    92420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31466e+04    1.23632e+05    8.26177e+04    7.21747e+03   -2.35995e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56043e+04    7.33434e+05    1.14095e+06   -7.81630e+04   -9.43632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32821e+04   -7.31819e+06    1.50237e+06   -5.81582e+06    9.89219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09840e+02   -2.24471e+02    3.32053e+01    5.82113e-06


DD  step 46214999  vol min/aver 0.725  load imb.: force  3.1%  pme mesh/force 0.567
           Step           Time
       46215000    92430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31563e+04    1.23612e+05    8.27709e+04    7.27528e+03   -2.35216e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54485e+04    7.32977e+05    1.13635e+06   -7.82444e+04   -9.43514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27596e+04   -7.32256e+06    1.50055e+06   -5.82201e+06    9.89384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09464e+02   -2.24938e+02   -2.41724e+01    5.81377e-06


DD  step 46219999  vol min/aver 0.733  load imb.: force  2.7%  pme mesh/force 0.542
           Step           Time
       46220000    92440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28811e+04    1.22454e+05    8.30195e+04    7.52827e+03   -2.35582e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56480e+04    7.33884e+05    1.14458e+06   -7.82403e+04   -9.44161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30322e+04   -7.32038e+06    1.50499e+06   -5.81540e+06    9.89537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10380e+02   -2.24914e+02    8.29836e+01    5.89419e-06


DD  step 46224999  vol min/aver 0.712  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       46225000    92450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38808e+04    1.23523e+05    8.25534e+04    7.39317e+03   -2.33723e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55951e+04    7.32046e+05    1.13873e+06   -7.83112e+04   -9.43208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31070e+04   -7.31694e+06    1.50300e+06   -5.81394e+06    9.89720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09970e+02   -2.25322e+02    1.89420e+01    5.82788e-06


DD  step 46229999  vol min/aver 0.736  load imb.: force  3.1%  pme mesh/force 0.555
           Step           Time
       46230000    92460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33947e+04    1.23250e+05    8.28752e+04    7.40632e+03   -2.34334e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55659e+04    7.32737e+05    1.13805e+06   -7.82172e+04   -9.43335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33163e+04   -7.31841e+06    1.49867e+06   -5.81974e+06    9.89885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09077e+02   -2.24782e+02    1.00154e+01    5.82815e-06


DD  step 46234999  vol min/aver 0.739  load imb.: force  3.5%  pme mesh/force 0.576
           Step           Time
       46235000    92470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34312e+04    1.22505e+05    8.24736e+04    7.76444e+03   -2.33581e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55653e+04    7.32971e+05    1.13314e+06   -7.81286e+04   -9.42043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30398e+04   -7.31103e+06    1.50708e+06   -5.80395e+06    9.90042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10812e+02   -2.24274e+02    8.00696e+00    5.83737e-06


DD  step 46239999  vol min/aver 0.725  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       46240000    92480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36898e+04    1.22086e+05    8.21170e+04    7.40796e+03   -2.31454e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56172e+04    7.33290e+05    1.13622e+06   -7.81062e+04   -9.43102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31958e+04   -7.31864e+06    1.50285e+06   -5.81579e+06    9.90217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09939e+02   -2.24145e+02   -1.92801e+01    5.85940e-06


DD  step 46244999  vol min/aver 0.733  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       46245000    92490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34443e+04    1.23281e+05    8.17900e+04    7.19281e+03   -2.32208e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55341e+04    7.33355e+05    1.13580e+06   -7.81742e+04   -9.43014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32071e+04   -7.31793e+06    1.50130e+06   -5.81662e+06    9.90390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09620e+02   -2.24535e+02   -2.02416e+01    5.81424e-06


DD  step 46249999  vol min/aver 0.715  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       46250000    92500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30326e+04    1.24121e+05    8.21487e+04    7.52727e+03   -2.33065e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57649e+04    7.34514e+05    1.13896e+06   -7.82511e+04   -9.43471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29159e+04   -7.31729e+06    1.50508e+06   -5.81221e+06    9.90551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10399e+02   -2.24976e+02    5.75475e+01    5.84681e-06


DD  step 46254999  vol min/aver 0.714  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       46255000    92510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36223e+04    1.23004e+05    8.26221e+04    7.19530e+03   -2.37441e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57689e+04    7.33817e+05    1.13395e+06   -7.81554e+04   -9.42624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29871e+04   -7.31517e+06    1.50253e+06   -5.81264e+06    9.90726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09874e+02   -2.24427e+02   -2.84274e+01    5.82619e-06


DD  step 46259999  vol min/aver 0.721  load imb.: force  4.4%  pme mesh/force 0.574
           Step           Time
       46260000    92520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42253e+04    1.22751e+05    8.22745e+04    7.40905e+03   -2.34716e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56990e+04    7.34822e+05    1.13576e+06   -7.82102e+04   -9.43081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31510e+04   -7.31640e+06    1.50164e+06   -5.81476e+06    9.90895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09690e+02   -2.24742e+02   -6.74454e-01    5.80465e-06


DD  step 46264999  vol min/aver 0.729  load imb.: force  2.2%  pme mesh/force 0.560
           Step           Time
       46265000    92530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32864e+04    1.22200e+05    8.23207e+04    7.60178e+03   -2.32133e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60835e+04    7.34775e+05    1.13609e+06   -7.82848e+04   -9.43033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26152e+04   -7.31685e+06    1.50449e+06   -5.81236e+06    9.91049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10278e+02   -2.25170e+02    7.63614e+01    5.79674e-06


DD  step 46269999  vol min/aver 0.716  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       46270000    92540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31082e+04    1.23144e+05    8.22949e+04    7.35661e+03   -2.33551e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55026e+04    7.33719e+05    1.13337e+06   -7.81684e+04   -9.42964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31762e+04   -7.31950e+06    1.50678e+06   -5.81272e+06    9.91220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10749e+02   -2.24502e+02   -6.31472e+01    5.91931e-06


DD  step 46274999  vol min/aver 0.715  load imb.: force  3.0%  pme mesh/force 0.550
           Step           Time
       46275000    92550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40320e+04    1.22178e+05    8.25306e+04    7.42196e+03   -2.34821e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56434e+04    7.33172e+05    1.14085e+06   -7.82073e+04   -9.43343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28505e+04   -7.31644e+06    1.50213e+06   -5.81432e+06    9.91388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09790e+02   -2.24725e+02    7.31741e+01    5.82707e-06


DD  step 46279999  vol min/aver 0.726  load imb.: force  2.1%  pme mesh/force 0.562
           Step           Time
       46280000    92560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31245e+04    1.23225e+05    8.26073e+04    7.46206e+03   -2.36342e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57665e+04    7.32287e+05    1.14149e+06   -7.82128e+04   -9.43309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30267e+04   -7.31594e+06    1.50454e+06   -5.81140e+06    9.91560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10287e+02   -2.24757e+02    7.85818e+01    5.82411e-06


DD  step 46284999  vol min/aver 0.712  load imb.: force  3.5%  pme mesh/force 0.567
           Step           Time
       46285000    92570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28732e+04    1.23271e+05    8.26492e+04    7.43455e+03   -2.33042e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54784e+04    7.32809e+05    1.13502e+06   -7.81906e+04   -9.42950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30942e+04   -7.31836e+06    1.50106e+06   -5.81730e+06    9.91730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09569e+02   -2.24629e+02   -1.62325e+01    5.86048e-06


DD  step 46289999  vol min/aver 0.713  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       46290000    92580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34581e+04    1.22522e+05    8.29134e+04    7.44365e+03   -2.32706e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56309e+04    7.33165e+05    1.13326e+06   -7.82264e+04   -9.42795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32476e+04   -7.31781e+06    1.50009e+06   -5.81772e+06    9.91911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09370e+02   -2.24835e+02   -1.07722e+01    5.80971e-06


DD  step 46294999  vol min/aver 0.727  load imb.: force  3.2%  pme mesh/force 0.621
           Step           Time
       46295000    92590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31176e+04    1.23885e+05    8.24092e+04    7.41911e+03   -2.32857e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56680e+04    7.32220e+05    1.13737e+06   -7.82060e+04   -9.43114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27727e+04   -7.31776e+06    1.50223e+06   -5.81553e+06    9.92078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09811e+02   -2.24718e+02    3.85453e+01    5.77542e-06


DD  step 46299999  vol min/aver 0.741  load imb.: force  2.8%  pme mesh/force 0.549
           Step           Time
       46300000    92600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38869e+04    1.23852e+05    8.24188e+04    7.09927e+03   -2.34853e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55750e+04    7.32066e+05    1.13782e+06   -7.81027e+04   -9.42887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30788e+04   -7.31467e+06    1.50308e+06   -5.81159e+06    9.92237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09986e+02   -2.24125e+02    9.15604e+00    5.81209e-06


DD  step 46304999  vol min/aver 0.732  load imb.: force  2.9%  pme mesh/force 0.549
           Step           Time
       46305000    92610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38370e+04    1.23766e+05    8.24095e+04    7.44713e+03   -2.30271e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55734e+04    7.32014e+05    1.12888e+06   -7.81335e+04   -9.41598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35488e+04   -7.30966e+06    1.50802e+06   -5.80164e+06    9.92405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11005e+02   -2.24302e+02   -5.91537e+01    5.87801e-06


DD  step 46309999  vol min/aver 0.733  load imb.: force  3.2%  pme mesh/force 0.553
           Step           Time
       46310000    92620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29731e+04    1.23780e+05    8.18940e+04    7.46566e+03   -2.30647e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55837e+04    7.32697e+05    1.13831e+06   -7.81179e+04   -9.43250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30854e+04   -7.31790e+06    1.50191e+06   -5.81599e+06    9.92569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09745e+02   -2.24212e+02    6.45476e+00    5.82708e-06


DD  step 46314999  vol min/aver 0.728  load imb.: force  2.4%  pme mesh/force 0.542
           Step           Time
       46315000    92630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28547e+04    1.23310e+05    8.27982e+04    7.50220e+03   -2.37878e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55284e+04    7.34704e+05    1.13828e+06   -7.81283e+04   -9.43188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29007e+04   -7.31592e+06    1.50469e+06   -5.81123e+06    9.92744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10319e+02   -2.24272e+02    3.61588e+01    5.83517e-06

Writing checkpoint, step 46319400 at Tue Jan 17 09:47:32 2023



DD  step 46319999  vol min/aver 0.718  load imb.: force  3.3%  pme mesh/force 0.549
           Step           Time
       46320000    92640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37097e+04    1.23621e+05    8.26697e+04    7.54839e+03   -2.33414e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56519e+04    7.32775e+05    1.13818e+06   -7.82369e+04   -9.43479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30832e+04   -7.31913e+06    1.50585e+06   -5.81328e+06    9.92916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10558e+02   -2.24895e+02    8.96819e+00    5.84213e-06


DD  step 46324999  vol min/aver 0.719  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       46325000    92650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33735e+04    1.22457e+05    8.25233e+04    7.33113e+03   -2.31789e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57135e+04    7.32789e+05    1.13394e+06   -7.81519e+04   -9.42595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32333e+04   -7.31592e+06    1.50264e+06   -5.81328e+06    9.93073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09896e+02   -2.24407e+02   -3.90257e+01    5.82034e-06


DD  step 46329999  vol min/aver 0.728  load imb.: force  2.8%  pme mesh/force 0.552
           Step           Time
       46330000    92660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35510e+04    1.23004e+05    8.23349e+04    7.33226e+03   -2.30169e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56116e+04    7.32638e+05    1.13185e+06   -7.81978e+04   -9.42812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31514e+04   -7.31986e+06    1.50712e+06   -5.81275e+06    9.93237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10819e+02   -2.24670e+02   -4.24542e+01    5.83526e-06


DD  step 46334999  vol min/aver 0.724  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       46335000    92670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32460e+04    1.23891e+05    8.26199e+04    7.53162e+03   -2.32065e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58396e+04    7.33720e+05    1.13703e+06   -7.81544e+04   -9.43089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31033e+04   -7.31527e+06    1.50465e+06   -5.81062e+06    9.93420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10310e+02   -2.24422e+02    2.01127e+01    5.90393e-06


DD  step 46339999  vol min/aver 0.730  load imb.: force  3.0%  pme mesh/force 0.552
           Step           Time
       46340000    92680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28680e+04    1.23514e+05    8.24176e+04    7.46683e+03   -2.31516e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58455e+04    7.34230e+05    1.13618e+06   -7.81950e+04   -9.43238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30145e+04   -7.31818e+06    1.50412e+06   -5.81406e+06    9.93584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10201e+02   -2.24655e+02    9.31810e+00    5.82073e-06


DD  step 46344999  vol min/aver 0.717  load imb.: force  3.0%  pme mesh/force 0.555
           Step           Time
       46345000    92690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37378e+04    1.22824e+05    8.20367e+04    7.17219e+03   -2.34377e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54749e+04    7.33040e+05    1.13742e+06   -7.82549e+04   -9.43495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25110e+04   -7.32243e+06    1.50221e+06   -5.82021e+06    9.93762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09808e+02   -2.24999e+02   -2.95946e+00    5.82086e-06


DD  step 46349999  vol min/aver 0.717  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       46350000    92700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32266e+04    1.23842e+05    8.19311e+04    7.19956e+03   -2.32210e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54950e+04    7.32756e+05    1.13409e+06   -7.81644e+04   -9.42604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26805e+04   -7.31620e+06    1.50047e+06   -5.81573e+06    9.93929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09448e+02   -2.24479e+02   -3.06007e+01    5.86667e-06


DD  step 46354999  vol min/aver 0.716  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       46355000    92710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27238e+04    1.21958e+05    8.25872e+04    7.51885e+03   -2.35072e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55008e+04    7.34598e+05    1.13323e+06   -7.80750e+04   -9.42894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30133e+04   -7.31939e+06    1.50122e+06   -5.81817e+06    9.94081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09604e+02   -2.23967e+02   -6.94532e+01    5.83210e-06


DD  step 46359999  vol min/aver 0.729  load imb.: force  3.6%  pme mesh/force 0.582
           Step           Time
       46360000    92720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32397e+04    1.22121e+05    8.26586e+04    7.31520e+03   -2.31358e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60500e+04    7.34209e+05    1.13383e+06   -7.81661e+04   -9.42896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29859e+04   -7.31786e+06    1.50219e+06   -5.81567e+06    9.94258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09804e+02   -2.24489e+02    4.06848e+00    5.81193e-06


DD  step 46364999  vol min/aver 0.728  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       46365000    92730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40510e+04    1.23289e+05    8.22492e+04    7.38949e+03   -2.31870e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56537e+04    7.33040e+05    1.13824e+06   -7.82596e+04   -9.43259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28177e+04   -7.31731e+06    1.50244e+06   -5.81487e+06    9.94427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09854e+02   -2.25025e+02    2.71547e+01    5.81725e-06


DD  step 46369999  vol min/aver 0.730  load imb.: force  2.2%  pme mesh/force 0.555
           Step           Time
       46370000    92740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34876e+04    1.22405e+05    8.25069e+04    7.41101e+03   -2.34237e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56242e+04    7.33234e+05    1.13609e+06   -7.81201e+04   -9.42968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30475e+04   -7.31742e+06    1.50237e+06   -5.81504e+06    9.94601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09841e+02   -2.24225e+02    2.88908e+00    5.88485e-06


DD  step 46374999  vol min/aver 0.730  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       46375000    92750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29683e+04    1.23010e+05    8.17312e+04    7.35415e+03   -2.32344e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58643e+04    7.33658e+05    1.13991e+06   -7.82083e+04   -9.43194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25922e+04   -7.31630e+06    1.50122e+06   -5.81508e+06    9.94765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09603e+02   -2.24731e+02    5.45828e+01    5.79800e-06


DD  step 46379999  vol min/aver 0.719  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       46380000    92760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37751e+04    1.23674e+05    8.22675e+04    7.42024e+03   -2.34345e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56094e+04    7.33549e+05    1.13809e+06   -7.82090e+04   -9.43250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30819e+04   -7.31668e+06    1.50753e+06   -5.80915e+06    9.94934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10905e+02   -2.24735e+02    2.75947e+01    5.82364e-06


DD  step 46384999  vol min/aver 0.729  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       46385000    92770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34419e+04    1.22849e+05    8.26849e+04    7.34735e+03   -2.30406e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55614e+04    7.32845e+05    1.14061e+06   -7.82406e+04   -9.43552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31647e+04   -7.31830e+06    1.50157e+06   -5.81673e+06    9.95098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09674e+02   -2.24916e+02    4.52605e+01    5.84034e-06


DD  step 46389999  vol min/aver 0.735  load imb.: force  3.5%  pme mesh/force 0.563
           Step           Time
       46390000    92780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37340e+04    1.23222e+05    8.24071e+04    7.39654e+03   -2.30192e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55261e+04    7.32671e+05    1.13579e+06   -7.81865e+04   -9.43382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29154e+04   -7.32137e+06    1.50815e+06   -5.81322e+06    9.95258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11032e+02   -2.24606e+02   -4.13672e+01    5.86640e-06


DD  step 46394999  vol min/aver 0.717  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       46395000    92790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37430e+04    1.23228e+05    8.23398e+04    7.18738e+03   -2.34373e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53486e+04    7.33553e+05    1.13889e+06   -7.81652e+04   -9.43079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31817e+04   -7.31492e+06    1.50320e+06   -5.81172e+06    9.95438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10012e+02   -2.24484e+02    2.01760e+01    5.78877e-06


DD  step 46399999  vol min/aver 0.717  load imb.: force  3.3%  pme mesh/force 0.552
           Step           Time
       46400000    92800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34378e+04    1.22318e+05    8.21213e+04    7.36783e+03   -2.36128e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52917e+04    7.34297e+05    1.13639e+06   -7.82194e+04   -9.43576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31032e+04   -7.32327e+06    1.50057e+06   -5.82270e+06    9.95612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09468e+02   -2.24794e+02   -5.07755e+01    5.86886e-06


DD  step 46404999  vol min/aver 0.719  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       46405000    92810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31087e+04    1.22440e+05    8.27090e+04    7.39429e+03   -2.33292e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55439e+04    7.34341e+05    1.13554e+06   -7.81979e+04   -9.43086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30667e+04   -7.31824e+06    1.49934e+06   -5.81891e+06    9.95776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09214e+02   -2.24671e+02   -1.31749e+00    5.84968e-06


DD  step 46409999  vol min/aver 0.710  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       46410000    92820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32898e+04    1.23920e+05    8.30438e+04    7.33339e+03   -2.34688e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52727e+04    7.34344e+05    1.14159e+06   -7.82117e+04   -9.43826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27553e+04   -7.31840e+06    1.50650e+06   -5.81190e+06    9.95948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10691e+02   -2.24751e+02    3.31831e+01    5.85147e-06


DD  step 46414999  vol min/aver 0.709  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       46415000    92830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36367e+04    1.23977e+05    8.19702e+04    7.45367e+03   -2.31750e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57082e+04    7.33107e+05    1.14013e+06   -7.81745e+04   -9.43422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30893e+04   -7.31650e+06    1.50420e+06   -5.81230e+06    9.96128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10217e+02   -2.24537e+02    5.48969e+01    5.79759e-06


DD  step 46419999  vol min/aver 0.716  load imb.: force  3.3%  pme mesh/force 0.557
           Step           Time
       46420000    92840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33865e+04    1.22731e+05    8.23534e+04    7.49066e+03   -2.32978e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59723e+04    7.32764e+05    1.13494e+06   -7.82982e+04   -9.43380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30529e+04   -7.32270e+06    1.50139e+06   -5.82131e+06    9.96290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09638e+02   -2.25247e+02    3.05863e+01    5.87450e-06


DD  step 46424999  vol min/aver 0.730  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       46425000    92850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32697e+04    1.23457e+05    8.19997e+04    7.46195e+03   -2.32842e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56994e+04    7.34077e+05    1.13615e+06   -7.80980e+04   -9.42923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.36128e+04   -7.31488e+06    1.50573e+06   -5.80916e+06    9.96452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10532e+02   -2.24098e+02   -6.85994e+00    5.79002e-06


DD  step 46429999  vol min/aver 0.712  load imb.: force  3.4%  pme mesh/force 0.575
           Step           Time
       46430000    92860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36188e+04    1.23002e+05    8.21647e+04    7.32843e+03   -2.31609e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54037e+04    7.33737e+05    1.13789e+06   -7.81242e+04   -9.43427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34121e+04   -7.31899e+06    1.50050e+06   -5.81850e+06    9.96628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09454e+02   -2.24248e+02   -1.26235e+01    5.76334e-06


DD  step 46434999  vol min/aver 0.708  load imb.: force  3.0%  pme mesh/force 0.552
           Step           Time
       46435000    92870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28975e+04    1.23623e+05    8.26614e+04    7.43667e+03   -2.34675e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57349e+04    7.34508e+05    1.13693e+06   -7.81953e+04   -9.43090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29984e+04   -7.31577e+06    1.50000e+06   -5.81577e+06    9.96799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09352e+02   -2.24656e+02    5.68190e+00    5.83926e-06


DD  step 46439999  vol min/aver 0.721  load imb.: force  3.0%  pme mesh/force 0.550
           Step           Time
       46440000    92880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34115e+04    1.23515e+05    8.28320e+04    7.49241e+03   -2.35423e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57373e+04    7.33578e+05    1.13104e+06   -7.82641e+04   -9.42846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29414e+04   -7.31973e+06    1.50336e+06   -5.81637e+06    9.96963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10044e+02   -2.25051e+02   -2.01771e+01    5.79951e-06


DD  step 46444999  vol min/aver 0.711  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       46445000    92890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40331e+04    1.22645e+05    8.23098e+04    7.26345e+03   -2.30582e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54326e+04    7.33736e+05    1.13703e+06   -7.82546e+04   -9.43268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29652e+04   -7.31858e+06    1.50261e+06   -5.81597e+06    9.97130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09889e+02   -2.24997e+02   -1.61228e+01    5.83643e-06


DD  step 46449999  vol min/aver 0.714  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       46450000    92900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38744e+04    1.22705e+05    8.25026e+04    7.58408e+03   -2.29759e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56696e+04    7.33887e+05    1.14069e+06   -7.82840e+04   -9.43497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31935e+04   -7.31612e+06    1.50352e+06   -5.81260e+06    9.97293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10078e+02   -2.25165e+02    6.05821e+01    5.84517e-06


DD  step 46454999  vol min/aver 0.728  load imb.: force  3.8%  pme mesh/force 0.557
           Step           Time
       46455000    92910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34382e+04    1.22667e+05    8.21298e+04    7.29229e+03   -2.33460e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54424e+04    7.33852e+05    1.13855e+06   -7.80970e+04   -9.43413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30637e+04   -7.31914e+06    1.50306e+06   -5.81608e+06    9.97459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09983e+02   -2.24092e+02   -1.52715e+01    5.78838e-06

Writing checkpoint, step 46455400 at Tue Jan 17 10:02:32 2023



DD  step 46459999  vol min/aver 0.709  load imb.: force  3.2%  pme mesh/force 0.559
           Step           Time
       46460000    92920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33690e+04    1.22125e+05    8.24515e+04    7.39146e+03   -2.30628e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59449e+04    7.33064e+05    1.13334e+06   -7.81068e+04   -9.42602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29595e+04   -7.31654e+06    1.50232e+06   -5.81422e+06    9.97625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09829e+02   -2.24149e+02   -2.04336e+01    5.87614e-06


DD  step 46464999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       46465000    92930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32483e+04    1.24286e+05    8.21827e+04    7.50145e+03   -2.34302e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53679e+04    7.32734e+05    1.13645e+06   -7.81123e+04   -9.43296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28081e+04   -7.31992e+06    1.50437e+06   -5.81555e+06    9.97798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10252e+02   -2.24180e+02   -1.27953e+01    5.84407e-06


DD  step 46469999  vol min/aver 0.730  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       46470000    92940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28742e+04    1.23912e+05    8.26522e+04    7.48106e+03   -2.35087e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55807e+04    7.32812e+05    1.13550e+06   -7.81892e+04   -9.42736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30690e+04   -7.31518e+06    1.50247e+06   -5.81271e+06    9.97964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09861e+02   -2.24621e+02    4.30996e+01    5.81742e-06


DD  step 46474999  vol min/aver 0.714  load imb.: force  2.8%  pme mesh/force 0.543
           Step           Time
       46475000    92950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38270e+04    1.23280e+05    8.21509e+04    7.31928e+03   -2.34756e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52522e+04    7.33406e+05    1.13901e+06   -7.81619e+04   -9.43253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33104e+04   -7.31661e+06    1.50240e+06   -5.81421e+06    9.98149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09846e+02   -2.24464e+02    3.32770e+01    5.82214e-06


DD  step 46479999  vol min/aver 0.694  load imb.: force  6.4%  pme mesh/force 0.562
           Step           Time
       46480000    92960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37330e+04    1.22806e+05    8.20334e+04    7.34559e+03   -2.31260e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55418e+04    7.33663e+05    1.14069e+06   -7.83386e+04   -9.44070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28036e+04   -7.32355e+06    1.50432e+06   -5.81924e+06    9.98310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10241e+02   -2.25480e+02    3.22296e+01    5.85326e-06


DD  step 46484999  vol min/aver 0.715  load imb.: force  2.4%  pme mesh/force 0.576
           Step           Time
       46485000    92970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33090e+04    1.23180e+05    8.18859e+04    7.16872e+03   -2.31597e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57816e+04    7.32067e+05    1.13960e+06   -7.82661e+04   -9.43578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29466e+04   -7.32127e+06    1.50053e+06   -5.82074e+06    9.98474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09461e+02   -2.25063e+02    3.36531e+01    5.82494e-06


DD  step 46489999  vol min/aver 0.730  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       46490000    92980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34754e+04    1.22346e+05    8.24226e+04    7.63911e+03   -2.34604e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57894e+04    7.34195e+05    1.13900e+06   -7.82505e+04   -9.43465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30135e+04   -7.31848e+06    1.50203e+06   -5.81645e+06    9.98646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09770e+02   -2.24973e+02    4.37739e+01    5.90415e-06


DD  step 46494999  vol min/aver 0.734  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       46495000    92990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36037e+04    1.23965e+05    8.19145e+04    7.36530e+03   -2.30824e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55885e+04    7.32657e+05    1.13471e+06   -7.82683e+04   -9.42836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32550e+04   -7.31666e+06    1.50341e+06   -5.81324e+06    9.98823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10056e+02   -2.25076e+02   -2.52690e+00    5.82518e-06


DD  step 46499999  vol min/aver 0.711  load imb.: force  2.3%  pme mesh/force 0.567
           Step           Time
       46500000    93000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34730e+04    1.24006e+05    8.21006e+04    7.47982e+03   -2.30087e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55384e+04    7.32844e+05    1.13737e+06   -7.81234e+04   -9.42834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31245e+04   -7.31354e+06    1.50925e+06   -5.80429e+06    9.98981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11258e+02   -2.24244e+02   -7.99634e+00    5.87615e-06


DD  step 46504999  vol min/aver 0.731  load imb.: force  2.1%  pme mesh/force 0.538
           Step           Time
       46505000    93010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37155e+04    1.23845e+05    8.22999e+04    7.37364e+03   -2.29308e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54332e+04    7.32731e+05    1.13250e+06   -7.81158e+04   -9.42695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30869e+04   -7.31701e+06    1.50567e+06   -5.81134e+06    9.99154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10521e+02   -2.24200e+02   -9.34316e+01    5.78712e-06


DD  step 46509999  vol min/aver 0.715  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       46510000    93020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32779e+04    1.21118e+05    8.24390e+04    7.50449e+03   -2.33679e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59554e+04    7.33993e+05    1.13304e+06   -7.81807e+04   -9.42956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25469e+04   -7.32124e+06    1.49945e+06   -5.82179e+06    9.99319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09237e+02   -2.24573e+02   -2.29064e+01    5.82851e-06


DD  step 46514999  vol min/aver 0.721  load imb.: force  3.4%  pme mesh/force 0.578
           Step           Time
       46515000    93030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33024e+04    1.24045e+05    8.19576e+04    7.36820e+03   -2.31521e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52972e+04    7.33676e+05    1.13545e+06   -7.81654e+04   -9.42816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30305e+04   -7.31535e+06    1.50304e+06   -5.81232e+06    9.99498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09978e+02   -2.24484e+02   -1.82912e+01    5.87473e-06


DD  step 46519999  vol min/aver 0.723  load imb.: force  4.6%  pme mesh/force 0.590
           Step           Time
       46520000    93040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37638e+04    1.23295e+05    8.24679e+04    7.17965e+03   -2.35764e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59729e+04    7.33442e+05    1.13682e+06   -7.81887e+04   -9.43238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27181e+04   -7.31849e+06    1.50259e+06   -5.81591e+06    9.99668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09885e+02   -2.24618e+02    1.26751e+01    5.83403e-06


DD  step 46524999  vol min/aver 0.726  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       46525000    93050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38099e+04    1.23327e+05    8.19036e+04    7.54215e+03   -2.33931e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58868e+04    7.33722e+05    1.13835e+06   -7.81855e+04   -9.43419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32141e+04   -7.31802e+06    1.50376e+06   -5.81426e+06    9.99832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10127e+02   -2.24600e+02    3.88343e+01    5.81215e-06


DD  step 46529999  vol min/aver 0.721  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       46530000    93060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36045e+04    1.23330e+05    8.23273e+04    7.44147e+03   -2.33765e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57966e+04    7.32314e+05    1.13435e+06   -7.81697e+04   -9.43244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29049e+04   -7.32193e+06    1.50074e+06   -5.82119e+06    1.00000e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09503e+02   -2.24510e+02   -6.71891e+01    5.78469e-06


DD  step 46534999  vol min/aver 0.728  load imb.: force  2.7%  pme mesh/force 0.548
           Step           Time
       46535000    93070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30516e+04    1.24298e+05    8.22064e+04    7.33697e+03   -2.35265e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57700e+04    7.32944e+05    1.14191e+06   -7.83008e+04   -9.44093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29708e+04   -7.32227e+06    1.50048e+06   -5.82179e+06    1.00017e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09450e+02   -2.25262e+02    6.66359e+01    5.84771e-06


DD  step 46539999  vol min/aver 0.727  load imb.: force  2.4%  pme mesh/force 0.546
           Step           Time
       46540000    93080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30170e+04    1.23054e+05    8.18982e+04    7.24781e+03   -2.32943e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55652e+04    7.33470e+05    1.13654e+06   -7.81827e+04   -9.43555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33690e+04   -7.32287e+06    1.49987e+06   -5.82299e+06    1.00034e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09325e+02   -2.24584e+02   -2.50397e+01    5.82614e-06


DD  step 46544999  vol min/aver 0.724  load imb.: force  2.2%  pme mesh/force 0.546
           Step           Time
       46545000    93090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31930e+04    1.23349e+05    8.23912e+04    7.33555e+03   -2.35734e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58506e+04    7.32756e+05    1.13311e+06   -7.82152e+04   -9.42574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32636e+04   -7.31628e+06    1.50098e+06   -5.81529e+06    1.00050e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09554e+02   -2.24770e+02    1.03358e+01    5.84090e-06


DD  step 46549999  vol min/aver 0.709  load imb.: force  2.1%  pme mesh/force 0.547
           Step           Time
       46550000    93100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30104e+04    1.22764e+05    8.23575e+04    7.47178e+03   -2.33010e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54254e+04    7.33417e+05    1.13885e+06   -7.82704e+04   -9.43717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30053e+04   -7.32244e+06    1.50274e+06   -5.81970e+06    1.00067e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09916e+02   -2.25087e+02    2.93299e+01    5.87190e-06


DD  step 46554999  vol min/aver 0.707  load imb.: force  3.3%  pme mesh/force 0.572
           Step           Time
       46555000    93110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29680e+04    1.22898e+05    8.20575e+04    7.63091e+03   -2.34749e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55308e+04    7.33146e+05    1.13261e+06   -7.81951e+04   -9.42690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29270e+04   -7.31880e+06    1.50187e+06   -5.81693e+06    1.00083e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09736e+02   -2.24655e+02   -5.33969e+01    5.81089e-06


DD  step 46559999  vol min/aver 0.718  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       46560000    93120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37641e+04    1.22714e+05    8.21219e+04    7.55997e+03   -2.31673e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53651e+04    7.33554e+05    1.13854e+06   -7.82145e+04   -9.43994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29736e+04   -7.32473e+06    1.49908e+06   -5.82565e+06    1.00101e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09161e+02   -2.24766e+02   -1.51088e+00    5.81537e-06


DD  step 46564999  vol min/aver 0.732  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       46565000    93130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34934e+04    1.24129e+05    8.24710e+04    7.40558e+03   -2.34542e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58771e+04    7.32058e+05    1.13955e+06   -7.82138e+04   -9.43264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34843e+04   -7.31584e+06    1.50404e+06   -5.81180e+06    1.00118e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10184e+02   -2.24762e+02    4.28812e+01    5.84718e-06


DD  step 46569999  vol min/aver 0.722  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       46570000    93140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40056e+04    1.22340e+05    8.20164e+04    7.48030e+03   -2.35225e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56882e+04    7.32650e+05    1.13504e+06   -7.81624e+04   -9.42801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34222e+04   -7.31705e+06    1.50055e+06   -5.81650e+06    1.00134e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09465e+02   -2.24467e+02   -4.71024e+01    5.88965e-06


DD  step 46574999  vol min/aver 0.718  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       46575000    93150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29964e+04    1.23132e+05    8.22226e+04    7.28735e+03   -2.35163e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56466e+04    7.33349e+05    1.14022e+06   -7.82372e+04   -9.44024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26486e+04   -7.32449e+06    1.50150e+06   -5.82299e+06    1.00151e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09661e+02   -2.24897e+02   -1.25228e+01    5.78736e-06


DD  step 46579999  vol min/aver 0.708  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       46580000    93160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34755e+04    1.23393e+05    8.20643e+04    7.59097e+03   -2.38719e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55536e+04    7.32942e+05    1.13934e+06   -7.82176e+04   -9.43601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29146e+04   -7.32082e+06    1.50264e+06   -5.81819e+06    1.00168e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09895e+02   -2.24784e+02    2.98120e+01    5.83886e-06


DD  step 46584999  vol min/aver 0.713  load imb.: force  4.9%  pme mesh/force 0.593
           Step           Time
       46585000    93170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35513e+04    1.23557e+05    8.25351e+04    7.20253e+03   -2.34128e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56424e+04    7.32335e+05    1.13458e+06   -7.81600e+04   -9.42912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28144e+04   -7.31848e+06    1.50293e+06   -5.81556e+06    1.00185e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09955e+02   -2.24454e+02   -2.53906e-02    5.81497e-06


DD  step 46589999  vol min/aver 0.720  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       46590000    93180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32207e+04    1.24389e+05    8.26093e+04    7.30635e+03   -2.36480e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54970e+04    7.33894e+05    1.13559e+06   -7.82443e+04   -9.42691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33956e+04   -7.31290e+06    1.50753e+06   -5.80536e+06    1.00202e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10905e+02   -2.24938e+02    2.19842e+01    5.85028e-06

Writing checkpoint, step 46591400 at Tue Jan 17 10:17:32 2023



DD  step 46594999  vol min/aver 0.710  load imb.: force  2.2%  pme mesh/force 0.546
           Step           Time
       46595000    93190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37999e+04    1.23138e+05    8.21376e+04    7.25710e+03   -2.33660e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59015e+04    7.32891e+05    1.13188e+06   -7.81549e+04   -9.42145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31767e+04   -7.31278e+06    1.50365e+06   -5.80913e+06    1.00218e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10105e+02   -2.24424e+02   -1.98862e+01    5.84132e-06


DD  step 46599999  vol min/aver 0.705  load imb.: force  2.8%  pme mesh/force 0.550
           Step           Time
       46600000    93200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31317e+04    1.23188e+05    8.23071e+04    7.42753e+03   -2.34099e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55331e+04    7.33631e+05    1.13213e+06   -7.82115e+04   -9.42487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33116e+04   -7.31584e+06    1.50305e+06   -5.81279e+06    1.00234e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09980e+02   -2.24749e+02   -2.83952e+01    5.82850e-06


DD  step 46604999  vol min/aver 0.713  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       46605000    93210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31032e+04    1.22606e+05    8.19668e+04    7.49861e+03   -2.32952e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.61134e+04    7.34276e+05    1.13377e+06   -7.81432e+04   -9.42733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30995e+04   -7.31634e+06    1.50206e+06   -5.81428e+06    1.00253e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09777e+02   -2.24358e+02    1.53272e+01    5.84767e-06


DD  step 46609999  vol min/aver 0.707  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       46610000    93220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34412e+04    1.22848e+05    8.19409e+04    7.31254e+03   -2.28631e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57286e+04    7.33807e+05    1.13450e+06   -7.81694e+04   -9.43365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27681e+04   -7.32233e+06    1.49858e+06   -5.82376e+06    1.00269e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09058e+02   -2.24507e+02   -3.21115e+01    5.86378e-06


DD  step 46614999  vol min/aver 0.716  load imb.: force  2.7%  pme mesh/force 0.551
           Step           Time
       46615000    93230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31937e+04    1.23889e+05    8.22541e+04    7.33672e+03   -2.31749e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56855e+04    7.33136e+05    1.13375e+06   -7.81281e+04   -9.42992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24897e+04   -7.31949e+06    1.50195e+06   -5.81754e+06    1.00286e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09753e+02   -2.24271e+02   -3.74873e+01    5.84939e-06


DD  step 46619999  vol min/aver 0.708  load imb.: force  3.0%  pme mesh/force 0.550
           Step           Time
       46620000    93240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30068e+04    1.24137e+05    8.25725e+04    7.41804e+03   -2.35185e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59262e+04    7.32503e+05    1.13720e+06   -7.82047e+04   -9.42724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34208e+04   -7.31278e+06    1.50242e+06   -5.81037e+06    1.00303e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09849e+02   -2.24710e+02    2.65583e+01    5.90260e-06


DD  step 46624999  vol min/aver 0.709  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       46625000    93250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33509e+04    1.23912e+05    8.22070e+04    7.66312e+03   -2.35255e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53739e+04    7.33286e+05    1.13430e+06   -7.82890e+04   -9.42666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29674e+04   -7.31541e+06    1.50488e+06   -5.81053e+06    1.00319e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10357e+02   -2.25194e+02    3.52901e+01    5.83451e-06


DD  step 46629999  vol min/aver 0.715  load imb.: force  3.4%  pme mesh/force 0.573
           Step           Time
       46630000    93260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.25170e+04    1.25147e+05    8.22308e+04    7.46959e+03   -2.33165e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55587e+04    7.33128e+05    1.13374e+06   -7.81222e+04   -9.42419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32125e+04   -7.31262e+06    1.50399e+06   -5.80863e+06    1.00336e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10175e+02   -2.24237e+02   -4.26850e+01    5.85724e-06


DD  step 46634999  vol min/aver 0.712  load imb.: force  2.0%  pme mesh/force 0.553
           Step           Time
       46635000    93270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31814e+04    1.23315e+05    8.22969e+04    7.42364e+03   -2.33732e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56385e+04    7.34715e+05    1.13102e+06   -7.81558e+04   -9.42287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32929e+04   -7.31352e+06    1.50426e+06   -5.80926e+06    1.00353e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10229e+02   -2.24430e+02   -5.48735e+01    5.83841e-06


DD  step 46639999  vol min/aver 0.719  load imb.: force  2.2%  pme mesh/force 0.554
           Step           Time
       46640000    93280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37044e+04    1.23443e+05    8.21487e+04    7.23458e+03   -2.32013e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58087e+04    7.33333e+05    1.13396e+06   -7.82324e+04   -9.42886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30142e+04   -7.31764e+06    1.50611e+06   -5.81153e+06    1.00370e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10611e+02   -2.24869e+02    6.78749e+00    5.84621e-06


DD  step 46644999  vol min/aver 0.711  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       46645000    93290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31086e+04    1.23322e+05    8.24747e+04    7.41472e+03   -2.32881e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56393e+04    7.34333e+05    1.13712e+06   -7.82096e+04   -9.43129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34267e+04   -7.31594e+06    1.50196e+06   -5.81398e+06    1.00387e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09756e+02   -2.24738e+02   -1.73794e+01    5.83353e-06


DD  step 46649999  vol min/aver 0.728  load imb.: force  2.5%  pme mesh/force 0.546
           Step           Time
       46650000    93300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38090e+04    1.22437e+05    8.19648e+04    7.29089e+03   -2.34260e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53865e+04    7.33614e+05    1.13944e+06   -7.81735e+04   -9.43440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31629e+04   -7.31889e+06    1.50205e+06   -5.81685e+06    1.00403e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09773e+02   -2.24531e+02   -1.45198e+01    5.78923e-06


DD  step 46654999  vol min/aver 0.715  load imb.: force  3.6%  pme mesh/force 0.564
           Step           Time
       46655000    93310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35391e+04    1.23699e+05    8.22803e+04    7.51721e+03   -2.32585e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52855e+04    7.32993e+05    1.13943e+06   -7.82707e+04   -9.43336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29725e+04   -7.31716e+06    1.50842e+06   -5.80874e+06    1.00420e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11087e+02   -2.25089e+02    5.32871e+01    5.82808e-06


DD  step 46659999  vol min/aver 0.737  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       46660000    93320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40140e+04    1.22782e+05    8.19919e+04    7.43747e+03   -2.30416e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53304e+04    7.32972e+05    1.13612e+06   -7.82597e+04   -9.43097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31377e+04   -7.31848e+06    1.50452e+06   -5.81396e+06    1.00437e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10284e+02   -2.25026e+02   -9.72597e+00    5.85495e-06


DD  step 46664999  vol min/aver 0.710  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       46665000    93330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33738e+04    1.24677e+05    8.20844e+04    7.49546e+03   -2.37452e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54831e+04    7.34371e+05    1.13305e+06   -7.81139e+04   -9.42872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32234e+04   -7.31682e+06    1.50295e+06   -5.81387e+06    1.00456e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09960e+02   -2.24189e+02   -5.88420e+00    5.75888e-06


DD  step 46669999  vol min/aver 0.712  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       46670000    93340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30961e+04    1.23436e+05    8.22869e+04    7.30756e+03   -2.35991e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56148e+04    7.33701e+05    1.13382e+06   -7.81419e+04   -9.43105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30015e+04   -7.32053e+06    1.50268e+06   -5.81785e+06    1.00470e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09904e+02   -2.24350e+02   -4.01109e+01    5.82829e-06


DD  step 46674999  vol min/aver 0.724  load imb.: force  2.2%  pme mesh/force 0.551
           Step           Time
       46675000    93350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33298e+04    1.23157e+05    8.22866e+04    7.43721e+03   -2.34575e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55680e+04    7.33068e+05    1.13609e+06   -7.81546e+04   -9.43186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34431e+04   -7.31909e+06    1.50309e+06   -5.81600e+06    1.00487e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09988e+02   -2.24423e+02   -2.70436e+01    5.78608e-06


DD  step 46679999  vol min/aver 0.730  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       46680000    93360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35164e+04    1.23305e+05    8.21790e+04    7.28454e+03   -2.34439e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55566e+04    7.33294e+05    1.13305e+06   -7.81692e+04   -9.42260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31860e+04   -7.31284e+06    1.50175e+06   -5.81109e+06    1.00504e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09712e+02   -2.24507e+02   -2.70814e+01    5.77792e-06


DD  step 46684999  vol min/aver 0.731  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       46685000    93370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34112e+04    1.23147e+05    8.20975e+04    7.39622e+03   -2.31928e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56885e+04    7.34175e+05    1.12788e+06   -7.81548e+04   -9.41578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27917e+04   -7.31054e+06    1.50323e+06   -5.80731e+06    1.00520e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10018e+02   -2.24424e+02   -5.62506e+01    5.82699e-06


DD  step 46689999  vol min/aver 0.733  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       46690000    93380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29658e+04    1.22854e+05    8.21312e+04    7.27377e+03   -2.33046e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58023e+04    7.32862e+05    1.14008e+06   -7.81645e+04   -9.43523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28533e+04   -7.31988e+06    1.50432e+06   -5.81556e+06    1.00537e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10243e+02   -2.24479e+02    7.28975e+00    5.82698e-06


DD  step 46694999  vol min/aver 0.712  load imb.: force  2.0%  pme mesh/force 0.564
           Step           Time
       46695000    93390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33376e+04    1.23838e+05    8.20852e+04    7.44044e+03   -2.37462e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56307e+04    7.33947e+05    1.13977e+06   -7.82024e+04   -9.43828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29450e+04   -7.32124e+06    1.50224e+06   -5.81900e+06    1.00555e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09812e+02   -2.24697e+02    1.76923e+01    5.84001e-06


DD  step 46699999  vol min/aver 0.719  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       46700000    93400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30846e+04    1.22050e+05    8.24649e+04    7.45421e+03   -2.34743e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57076e+04    7.33652e+05    1.13644e+06   -7.82305e+04   -9.43622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31253e+04   -7.32394e+06    1.50331e+06   -5.82064e+06    1.00571e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10033e+02   -2.24858e+02   -2.20886e-01    5.82908e-06


DD  step 46704999  vol min/aver 0.717  load imb.: force  2.9%  pme mesh/force 0.563
           Step           Time
       46705000    93410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31009e+04    1.22708e+05    8.23136e+04    7.27241e+03   -2.34408e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57126e+04    7.33916e+05    1.13860e+06   -7.82610e+04   -9.43890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31082e+04   -7.32387e+06    1.50107e+06   -5.82280e+06    1.00589e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09572e+02   -2.25034e+02    6.75555e+00    5.86653e-06


DD  step 46709999  vol min/aver 0.722  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       46710000    93420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39061e+04    1.23163e+05    8.24667e+04    7.45246e+03   -2.38439e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55952e+04    7.33510e+05    1.13646e+06   -7.81583e+04   -9.42738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30470e+04   -7.31378e+06    1.50338e+06   -5.81040e+06    1.00606e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10048e+02   -2.24444e+02    5.42419e+00    5.86151e-06


DD  step 46714999  vol min/aver 0.728  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       46715000    93430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28344e+04    1.22756e+05    8.20179e+04    7.35186e+03   -2.33219e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57259e+04    7.33957e+05    1.13695e+06   -7.82037e+04   -9.43080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29315e+04   -7.31780e+06    1.49996e+06   -5.81783e+06    1.00622e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09344e+02   -2.24705e+02   -1.04752e+01    5.89759e-06


DD  step 46719999  vol min/aver 0.729  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       46720000    93440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39259e+04    1.23525e+05    8.21012e+04    7.58772e+03   -2.31878e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54564e+04    7.34396e+05    1.13423e+06   -7.81703e+04   -9.43123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29859e+04   -7.31837e+06    1.50254e+06   -5.81583e+06    1.00640e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09875e+02   -2.24513e+02   -5.22909e+01    5.80528e-06


DD  step 46724999  vol min/aver 0.735  load imb.: force  3.5%  pme mesh/force 0.564
           Step           Time
       46725000    93450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35211e+04    1.22795e+05    8.23911e+04    7.53101e+03   -2.34618e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58301e+04    7.33684e+05    1.13449e+06   -7.81269e+04   -9.42747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28035e+04   -7.31601e+06    1.50335e+06   -5.81267e+06    1.00655e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10041e+02   -2.24264e+02   -2.71592e+01    5.82917e-06

Writing checkpoint, step 46727400 at Tue Jan 17 10:32:33 2023



DD  step 46729999  vol min/aver 0.724  load imb.: force  5.8%  pme mesh/force 0.596
           Step           Time
       46730000    93460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33571e+04    1.23271e+05    8.21124e+04    7.39797e+03   -2.32582e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56689e+04    7.33560e+05    1.13656e+06   -7.81901e+04   -9.42705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29711e+04   -7.31360e+06    1.50503e+06   -5.80857e+06    1.00673e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10389e+02   -2.24626e+02    5.91920e+01    5.83243e-06


DD  step 46734999  vol min/aver 0.727  load imb.: force  2.1%  pme mesh/force 0.548
           Step           Time
       46735000    93470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30369e+04    1.22598e+05    8.25396e+04    7.51320e+03   -2.31932e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.61134e+04    7.33762e+05    1.13457e+06   -7.81782e+04   -9.42430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31165e+04   -7.31242e+06    1.50115e+06   -5.81128e+06    1.00691e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09588e+02   -2.24558e+02    6.24663e+01    5.84802e-06


DD  step 46739999  vol min/aver 0.709  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       46740000    93480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35905e+04    1.23719e+05    8.21623e+04    7.20874e+03   -2.32546e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56195e+04    7.32951e+05    1.13939e+06   -7.81445e+04   -9.43721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32290e+04   -7.32074e+06    1.50294e+06   -5.81781e+06    1.00707e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09957e+02   -2.24365e+02    3.98529e+00    5.85089e-06


DD  step 46744999  vol min/aver 0.733  load imb.: force  2.9%  pme mesh/force 0.549
           Step           Time
       46745000    93490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32601e+04    1.23746e+05    8.22948e+04    7.22963e+03   -2.32926e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57746e+04    7.32833e+05    1.13288e+06   -7.82382e+04   -9.42834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25615e+04   -7.31929e+06    1.50035e+06   -5.81894e+06    1.00724e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09424e+02   -2.24903e+02    3.24615e+00    5.85102e-06


DD  step 46749999  vol min/aver 0.739  load imb.: force  2.7%  pme mesh/force 0.548
           Step           Time
       46750000    93500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37897e+04    1.23484e+05    8.23089e+04    7.59753e+03   -2.36669e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56740e+04    7.33756e+05    1.13422e+06   -7.81669e+04   -9.42557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29693e+04   -7.31360e+06    1.50175e+06   -5.81185e+06    1.00741e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09712e+02   -2.24493e+02    9.58369e+00    5.84474e-06


DD  step 46754999  vol min/aver 0.713  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       46755000    93510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38847e+04    1.23058e+05    8.13995e+04    7.50936e+03   -2.33410e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56243e+04    7.33591e+05    1.13042e+06   -7.81322e+04   -9.42329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31148e+04   -7.31616e+06    1.50118e+06   -5.81498e+06    1.00758e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09595e+02   -2.24294e+02   -1.04883e+02    5.91436e-06


DD  step 46759999  vol min/aver 0.706  load imb.: force  2.5%  pme mesh/force 0.551
           Step           Time
       46760000    93520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34754e+04    1.22944e+05    8.26468e+04    7.42795e+03   -2.35267e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56442e+04    7.33161e+05    1.13550e+06   -7.82364e+04   -9.43305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27577e+04   -7.32126e+06    1.50389e+06   -5.81736e+06    1.00775e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10154e+02   -2.24892e+02   -1.84865e+00    5.86021e-06


DD  step 46764999  vol min/aver 0.726  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       46765000    93530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33047e+04    1.22085e+05    8.21854e+04    7.50524e+03   -2.36589e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57275e+04    7.35051e+05    1.13389e+06   -7.81598e+04   -9.43275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29730e+04   -7.32185e+06    1.50270e+06   -5.81915e+06    1.00791e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09909e+02   -2.24452e+02   -3.74341e+01    5.81915e-06


DD  step 46769999  vol min/aver 0.723  load imb.: force  3.0%  pme mesh/force 0.573
           Step           Time
       46770000    93540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29051e+04    1.23203e+05    8.24211e+04    7.43550e+03   -2.33541e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58806e+04    7.33927e+05    1.13862e+06   -7.82307e+04   -9.43421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33716e+04   -7.31803e+06    1.50277e+06   -5.81526e+06    1.00810e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09922e+02   -2.24859e+02    5.99732e+01    5.80501e-06


DD  step 46774999  vol min/aver 0.730  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       46775000    93550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31095e+04    1.22906e+05    8.20827e+04    7.46119e+03   -2.35370e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59719e+04    7.34026e+05    1.13788e+06   -7.81626e+04   -9.43754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30338e+04   -7.32277e+06    1.50306e+06   -5.81971e+06    1.00826e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09982e+02   -2.24468e+02    2.31808e+01    5.82523e-06


DD  step 46779999  vol min/aver 0.704  load imb.: force  3.6%  pme mesh/force 0.559
           Step           Time
       46780000    93560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35191e+04    1.23431e+05    8.25679e+04    7.41839e+03   -2.34505e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55563e+04    7.32338e+05    1.13621e+06   -7.81076e+04   -9.42804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26931e+04   -7.31587e+06    1.50779e+06   -5.80808e+06    1.00842e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10958e+02   -2.24153e+02   -3.57445e+01    5.88120e-06


DD  step 46784999  vol min/aver 0.732  load imb.: force  2.7%  pme mesh/force 0.551
           Step           Time
       46785000    93570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35639e+04    1.22824e+05    8.22747e+04    7.25584e+03   -2.31429e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56529e+04    7.33480e+05    1.14076e+06   -7.82550e+04   -9.43875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26980e+04   -7.32164e+06    1.50365e+06   -5.81799e+06    1.00860e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10104e+02   -2.24999e+02    3.98571e+01    5.80985e-06


DD  step 46789999  vol min/aver 0.721  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       46790000    93580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35032e+04    1.22854e+05    8.21891e+04    7.55774e+03   -2.31339e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56002e+04    7.34055e+05    1.13612e+06   -7.82153e+04   -9.42681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28338e+04   -7.31345e+06    1.50311e+06   -5.81034e+06    1.00877e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09992e+02   -2.24771e+02    1.57778e+01    5.84925e-06


DD  step 46794999  vol min/aver 0.693  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       46795000    93590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31164e+04    1.24143e+05    8.20483e+04    7.56125e+03   -2.32282e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57283e+04    7.34261e+05    1.14122e+06   -7.80674e+04   -9.43682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34897e+04   -7.31655e+06    1.50476e+06   -5.81179e+06    1.00894e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10333e+02   -2.23923e+02    2.92893e+01    5.88716e-06


DD  step 46799999  vol min/aver 0.707  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       46800000    93600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32793e+04    1.24070e+05    8.19669e+04    7.44498e+03   -2.31340e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54316e+04    7.32824e+05    1.13906e+06   -7.82381e+04   -9.43510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30770e+04   -7.31931e+06    1.50084e+06   -5.81847e+06    1.00912e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09524e+02   -2.24902e+02    2.58452e+01    5.85222e-06


DD  step 46804999  vol min/aver 0.730  load imb.: force  3.0%  pme mesh/force 0.562
           Step           Time
       46805000    93610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28378e+04    1.22637e+05    8.22677e+04    7.46098e+03   -2.33454e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56881e+04    7.34013e+05    1.14213e+06   -7.82214e+04   -9.44272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27712e+04   -7.32448e+06    1.50241e+06   -5.82207e+06    1.00927e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09847e+02   -2.24806e+02    5.11450e+01    5.82291e-06


DD  step 46809999  vol min/aver 0.727  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       46810000    93620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33308e+04    1.22841e+05    8.23172e+04    7.33217e+03   -2.33535e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55358e+04    7.33163e+05    1.14031e+06   -7.81373e+04   -9.43327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29389e+04   -7.31700e+06    1.50140e+06   -5.81560e+06    1.00945e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09640e+02   -2.24323e+02    3.09753e+01    5.75428e-06


DD  step 46814999  vol min/aver 0.720  load imb.: force  3.0%  pme mesh/force 0.556
           Step           Time
       46815000    93630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30505e+04    1.23580e+05    8.26945e+04    7.22197e+03   -2.33720e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52039e+04    7.34681e+05    1.13578e+06   -7.81597e+04   -9.43240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28094e+04   -7.31892e+06    1.50030e+06   -5.81862e+06    1.00961e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09413e+02   -2.24452e+02   -5.23329e+00    5.77637e-06


DD  step 46819999  vol min/aver 0.715  load imb.: force  3.1%  pme mesh/force 0.559
           Step           Time
       46820000    93640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34796e+04    1.23221e+05    8.22541e+04    7.55955e+03   -2.35519e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55389e+04    7.33288e+05    1.13445e+06   -7.82131e+04   -9.42885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30810e+04   -7.31775e+06    1.50303e+06   -5.81471e+06    1.00978e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09977e+02   -2.24758e+02   -4.34783e+01    5.81473e-06


DD  step 46824999  vol min/aver 0.727  load imb.: force  3.1%  pme mesh/force 0.578
           Step           Time
       46825000    93650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34783e+04    1.23295e+05    8.18346e+04    7.52675e+03   -2.33400e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58564e+04    7.34800e+05    1.13962e+06   -7.82170e+04   -9.43652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28879e+04   -7.31878e+06    1.50497e+06   -5.81381e+06    1.00996e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10376e+02   -2.24781e+02    2.83461e+01    5.84176e-06


DD  step 46829999  vol min/aver 0.719  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       46830000    93660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31508e+04    1.22897e+05    8.27951e+04    7.60217e+03   -2.37156e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57025e+04    7.34118e+05    1.13217e+06   -7.82383e+04   -9.42577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29447e+04   -7.31634e+06    1.50707e+06   -5.80927e+06    1.01011e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10810e+02   -2.24903e+02   -2.72323e+01    5.82309e-06


DD  step 46834999  vol min/aver 0.710  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       46835000    93670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42728e+04    1.23781e+05    8.16900e+04    7.25986e+03   -2.32810e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54122e+04    7.31861e+05    1.13365e+06   -7.81096e+04   -9.42546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35430e+04   -7.31538e+06    1.50476e+06   -5.81062e+06    1.01028e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10332e+02   -2.24165e+02   -5.84536e+01    5.83119e-06


DD  step 46839999  vol min/aver 0.716  load imb.: force  3.1%  pme mesh/force 0.582
           Step           Time
       46840000    93680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35407e+04    1.21747e+05    8.21243e+04    7.39955e+03   -2.36565e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56617e+04    7.34512e+05    1.13729e+06   -7.81726e+04   -9.43406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31017e+04   -7.32051e+06    1.50361e+06   -5.81690e+06    1.01045e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10095e+02   -2.24526e+02    1.36205e+01    5.77291e-06


DD  step 46844999  vol min/aver 0.707  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       46845000    93690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36805e+04    1.23715e+05    8.21592e+04    7.38611e+03   -2.35987e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57521e+04    7.34169e+05    1.13873e+06   -7.82075e+04   -9.43301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31034e+04   -7.31612e+06    1.50380e+06   -5.81232e+06    1.01063e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10135e+02   -2.24726e+02    6.93187e+01    5.82276e-06


DD  step 46849999  vol min/aver 0.727  load imb.: force  3.1%  pme mesh/force 0.577
           Step           Time
       46850000    93700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32456e+04    1.23435e+05    8.26528e+04    7.44246e+03   -2.33543e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55234e+04    7.33738e+05    1.13664e+06   -7.81086e+04   -9.43107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29369e+04   -7.31692e+06    1.50107e+06   -5.81585e+06    1.01080e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09572e+02   -2.24159e+02   -1.70123e+01    5.87052e-06


DD  step 46854999  vol min/aver 0.723  load imb.: force  2.9%  pme mesh/force 0.547
           Step           Time
       46855000    93710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35362e+04    1.22600e+05    8.23479e+04    7.53442e+03   -2.33864e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59780e+04    7.34763e+05    1.14051e+06   -7.82098e+04   -9.43905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28260e+04   -7.32055e+06    1.50326e+06   -5.81729e+06    1.01096e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10024e+02   -2.24740e+02    5.75688e+01    5.81341e-06


DD  step 46859999  vol min/aver 0.741  load imb.: force  2.7%  pme mesh/force 0.548
           Step           Time
       46860000    93720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34244e+04    1.23475e+05    8.24556e+04    7.34842e+03   -2.36449e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55524e+04    7.33669e+05    1.13891e+06   -7.81811e+04   -9.43326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29485e+04   -7.31730e+06    1.49912e+06   -5.81818e+06    1.01114e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09170e+02   -2.24575e+02    2.44443e+01    5.78044e-06

Writing checkpoint, step 46863350 at Tue Jan 17 10:47:32 2023



DD  step 46864999  vol min/aver 0.715  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       46865000    93730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32083e+04    1.22289e+05    8.21665e+04    7.41022e+03   -2.33353e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57236e+04    7.34273e+05    1.13617e+06   -7.82166e+04   -9.43209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30354e+04   -7.31937e+06    1.50254e+06   -5.81683e+06    1.01129e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09876e+02   -2.24779e+02    1.78345e+01    5.84626e-06


DD  step 46869999  vol min/aver 0.719  load imb.: force  3.2%  pme mesh/force 0.580
           Step           Time
       46870000    93740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26179e+04    1.22411e+05    8.18639e+04    7.18496e+03   -2.35472e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57368e+04    7.33930e+05    1.13338e+06   -7.81893e+04   -9.42995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31709e+04   -7.32139e+06    1.49814e+06   -5.82325e+06    1.01146e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08968e+02   -2.24622e+02   -3.63088e+01    5.77619e-06


DD  step 46874999  vol min/aver 0.694  load imb.: force  3.3%  pme mesh/force 0.584
           Step           Time
       46875000    93750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33864e+04    1.22910e+05    8.20060e+04    7.46936e+03   -2.33113e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54847e+04    7.32909e+05    1.13723e+06   -7.81018e+04   -9.43270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28716e+04   -7.31984e+06    1.50118e+06   -5.81867e+06    1.01164e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09594e+02   -2.24120e+02   -3.39088e+01    5.87460e-06


DD  step 46879999  vol min/aver 0.710  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       46880000    93760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36544e+04    1.23643e+05    8.19158e+04    7.44065e+03   -2.34793e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.50877e+04    7.32133e+05    1.13587e+06   -7.82343e+04   -9.43305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30549e+04   -7.32197e+06    1.50074e+06   -5.82123e+06    1.01181e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09504e+02   -2.24880e+02   -3.78615e+01    5.82527e-06


DD  step 46884999  vol min/aver 0.720  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       46885000    93770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37562e+04    1.23698e+05    8.23929e+04    7.47957e+03   -2.32845e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53985e+04    7.32894e+05    1.13488e+06   -7.81043e+04   -9.43225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28705e+04   -7.32027e+06    1.50399e+06   -5.81628e+06    1.01198e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10174e+02   -2.24134e+02   -6.54335e+01    5.82425e-06


DD  step 46889999  vol min/aver 0.713  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       46890000    93780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36500e+04    1.23161e+05    8.26505e+04    7.44017e+03   -2.34101e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54982e+04    7.33796e+05    1.13548e+06   -7.82056e+04   -9.42937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30960e+04   -7.31622e+06    1.50058e+06   -5.81563e+06    1.01215e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09472e+02   -2.24715e+02   -9.34810e+00    5.84296e-06


DD  step 46894999  vol min/aver 0.717  load imb.: force  3.5%  pme mesh/force 0.571
           Step           Time
       46895000    93790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27624e+04    1.22642e+05    8.24267e+04    7.24926e+03   -2.34538e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55105e+04    7.32899e+05    1.13564e+06   -7.82275e+04   -9.43074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29571e+04   -7.32033e+06    1.50205e+06   -5.81828e+06    1.01231e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09774e+02   -2.24841e+02   -2.16293e+01    5.86931e-06


DD  step 46899999  vol min/aver 0.713  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       46900000    93800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35574e+04    1.22657e+05    8.21435e+04    7.36677e+03   -2.34708e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60387e+04    7.33960e+05    1.13710e+06   -7.82674e+04   -9.43227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26581e+04   -7.31853e+06    1.50085e+06   -5.81768e+06    1.01249e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09527e+02   -2.25070e+02    3.75349e+01    5.76832e-06


DD  step 46904999  vol min/aver 0.716  load imb.: force  3.5%  pme mesh/force 0.575
           Step           Time
       46905000    93810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29699e+04    1.23708e+05    8.21051e+04    7.37568e+03   -2.31093e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58246e+04    7.34569e+05    1.13509e+06   -7.80545e+04   -9.42702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29049e+04   -7.31364e+06    1.50448e+06   -5.80916e+06    1.01266e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10275e+02   -2.23849e+02    2.41367e+01    5.87229e-06


DD  step 46909999  vol min/aver 0.717  load imb.: force  3.1%  pme mesh/force 0.573
           Step           Time
       46910000    93820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41938e+04    1.23170e+05    8.21750e+04    7.26849e+03   -2.32798e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52580e+04    7.32180e+05    1.13893e+06   -7.82353e+04   -9.43377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28126e+04   -7.31930e+06    1.50499e+06   -5.81431e+06    1.01282e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10380e+02   -2.24886e+02    1.21169e+01    5.80870e-06


DD  step 46914999  vol min/aver 0.704  load imb.: force  4.1%  pme mesh/force 0.564
           Step           Time
       46915000    93830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34337e+04    1.24168e+05    8.21346e+04    7.42185e+03   -2.33942e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59209e+04    7.33519e+05    1.13738e+06   -7.81367e+04   -9.42818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33748e+04   -7.31236e+06    1.50545e+06   -5.80691e+06    1.01300e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10475e+02   -2.24320e+02    1.10728e+01    5.84158e-06


DD  step 46919999  vol min/aver 0.733  load imb.: force  3.2%  pme mesh/force 0.560
           Step           Time
       46920000    93840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32979e+04    1.23355e+05    8.25059e+04    7.63252e+03   -2.34804e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56326e+04    7.31362e+05    1.13331e+06   -7.81003e+04   -9.42626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30620e+04   -7.31769e+06    1.50471e+06   -5.81298e+06    1.01316e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10323e+02   -2.24111e+02   -2.09874e+01    5.81689e-06


DD  step 46924999  vol min/aver 0.732  load imb.: force  3.1%  pme mesh/force 0.556
           Step           Time
       46925000    93850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31922e+04    1.23453e+05    8.18768e+04    7.18712e+03   -2.33959e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57533e+04    7.33663e+05    1.14039e+06   -7.81549e+04   -9.43570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29269e+04   -7.31881e+06    1.50471e+06   -5.81410e+06    1.01334e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10323e+02   -2.24424e+02    2.82487e+01    5.83244e-06


DD  step 46929999  vol min/aver 0.727  load imb.: force  2.3%  pme mesh/force 0.549
           Step           Time
       46930000    93860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35824e+04    1.22694e+05    8.24926e+04    7.44310e+03   -2.32897e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56813e+04    7.32911e+05    1.13626e+06   -7.80926e+04   -9.42558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28793e+04   -7.31302e+06    1.50194e+06   -5.81108e+06    1.01351e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09750e+02   -2.24067e+02   -3.13078e+01    5.77154e-06


DD  step 46934999  vol min/aver 0.702  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       46935000    93870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37187e+04    1.22573e+05    8.21342e+04    7.49825e+03   -2.29038e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53707e+04    7.33454e+05    1.14030e+06   -7.80698e+04   -9.43450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32658e+04   -7.31716e+06    1.50574e+06   -5.81142e+06    1.01367e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10534e+02   -2.23937e+02   -3.09816e+00    5.76020e-06


DD  step 46939999  vol min/aver 0.707  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       46940000    93880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35421e+04    1.22257e+05    8.21349e+04    7.28636e+03   -2.31389e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.61360e+04    7.34723e+05    1.13765e+06   -7.81072e+04   -9.43362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30628e+04   -7.31807e+06    1.50199e+06   -5.81608e+06    1.01385e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09762e+02   -2.24151e+02    2.77498e+01    5.83040e-06


DD  step 46944999  vol min/aver 0.716  load imb.: force  2.6%  pme mesh/force 0.577
           Step           Time
       46945000    93890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26948e+04    1.22153e+05    8.19026e+04    7.49683e+03   -2.34922e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56395e+04    7.33318e+05    1.13999e+06   -7.81415e+04   -9.43460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30222e+04   -7.32002e+06    1.50236e+06   -5.81766e+06    1.01401e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09837e+02   -2.24348e+02    3.97684e+01    5.84595e-06


DD  step 46949999  vol min/aver 0.730  load imb.: force  2.6%  pme mesh/force 0.551
           Step           Time
       46950000    93900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36030e+04    1.22545e+05    8.21641e+04    7.42275e+03   -2.30444e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54497e+04    7.34676e+05    1.13492e+06   -7.81281e+04   -9.42656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30343e+04   -7.31392e+06    1.50486e+06   -5.80906e+06    1.01417e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10353e+02   -2.24271e+02   -2.50965e+01    5.80439e-06


DD  step 46954999  vol min/aver 0.719  load imb.: force  2.3%  pme mesh/force 0.554
           Step           Time
       46955000    93910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33606e+04    1.22645e+05    8.21972e+04    7.39158e+03   -2.29025e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55477e+04    7.33502e+05    1.13422e+06   -7.81934e+04   -9.42822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29189e+04   -7.31753e+06    1.50347e+06   -5.81407e+06    1.01435e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10066e+02   -2.24645e+02    2.32219e+01    5.84432e-06


DD  step 46959999  vol min/aver 0.719  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       46960000    93920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27982e+04    1.22536e+05    8.24644e+04    7.44940e+03   -2.33943e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58105e+04    7.33076e+05    1.13415e+06   -7.80896e+04   -9.42706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33012e+04   -7.31696e+06    1.50193e+06   -5.81503e+06    1.01452e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09748e+02   -2.24050e+02   -2.58639e+01    5.84737e-06


DD  step 46964999  vol min/aver 0.724  load imb.: force  3.4%  pme mesh/force 0.579
           Step           Time
       46965000    93930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37533e+04    1.23730e+05    8.24670e+04    7.42337e+03   -2.34633e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54770e+04    7.32663e+05    1.13417e+06   -7.81321e+04   -9.42746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31021e+04   -7.31627e+06    1.50031e+06   -5.81596e+06    1.01469e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09416e+02   -2.24294e+02    1.47782e+01    5.85056e-06


DD  step 46969999  vol min/aver 0.728  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       46970000    93940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33557e+04    1.24011e+05    8.26353e+04    7.44584e+03   -2.32967e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55544e+04    7.31692e+05    1.13682e+06   -7.81621e+04   -9.43361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31283e+04   -7.32043e+06    1.50441e+06   -5.81602e+06    1.01486e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10261e+02   -2.24466e+02   -2.02704e+01    5.83485e-06


DD  step 46974999  vol min/aver 0.721  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       46975000    93950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38335e+04    1.23685e+05    8.26745e+04    7.32323e+03   -2.36570e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53975e+04    7.32619e+05    1.13640e+06   -7.80950e+04   -9.42668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33956e+04   -7.31310e+06    1.50313e+06   -5.80997e+06    1.01503e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09997e+02   -2.24081e+02    2.14081e-01    5.82438e-06


DD  step 46979999  vol min/aver 0.715  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       46980000    93960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34913e+04    1.23444e+05    8.25026e+04    7.50141e+03   -2.35961e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54698e+04    7.32427e+05    1.13898e+06   -7.81619e+04   -9.43418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31496e+04   -7.31898e+06    1.50489e+06   -5.81409e+06    1.01520e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10360e+02   -2.24465e+02    2.81004e+01    5.90227e-06


DD  step 46984999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       46985000    93970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37462e+04    1.23328e+05    8.29749e+04    7.36778e+03   -2.35295e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52497e+04    7.32808e+05    1.13349e+06   -7.82188e+04   -9.42764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32650e+04   -7.31716e+06    1.50687e+06   -5.81028e+06    1.01537e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10769e+02   -2.24791e+02   -5.28863e+01    5.83752e-06


DD  step 46989999  vol min/aver 0.727  load imb.: force  2.2%  pme mesh/force 0.557
           Step           Time
       46990000    93980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36903e+04    1.23615e+05    8.27481e+04    7.50706e+03   -2.36187e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54523e+04    7.32196e+05    1.13415e+06   -7.81398e+04   -9.42717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29371e+04   -7.31663e+06    1.50167e+06   -5.81496e+06    1.01553e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09696e+02   -2.24338e+02   -4.73188e+01    5.71562e-06


DD  step 46994999  vol min/aver 0.719  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       46995000    93990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42386e+04    1.23358e+05    8.24164e+04    7.46436e+03   -2.35218e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56267e+04    7.31744e+05    1.13080e+06   -7.81325e+04   -9.42735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31391e+04   -7.32022e+06    1.50493e+06   -5.81529e+06    1.01571e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10368e+02   -2.24296e+02   -8.32424e+01    5.77096e-06

Writing checkpoint, step 46999200 at Tue Jan 17 11:02:32 2023



DD  step 46999999  vol min/aver 0.721  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       47000000    94000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33970e+04    1.23348e+05    8.26332e+04    7.42642e+03   -2.36170e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56616e+04    7.33221e+05    1.13623e+06   -7.81626e+04   -9.42454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29932e+04   -7.31141e+06    1.50956e+06   -5.80185e+06    1.01587e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11323e+02   -2.24469e+02    4.39366e+01    5.86092e-06


DD  step 47004999  vol min/aver 0.730  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       47005000    94010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33084e+04    1.22829e+05    8.25737e+04    7.42909e+03   -2.36912e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56905e+04    7.34588e+05    1.13644e+06   -7.83254e+04   -9.43490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27527e+04   -7.32130e+06    1.50109e+06   -5.82022e+06    1.01604e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09575e+02   -2.25404e+02    1.85927e+01    5.84412e-06


DD  step 47009999  vol min/aver 0.730  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       47010000    94020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29682e+04    1.22890e+05    8.21527e+04    7.28717e+03   -2.33789e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56109e+04    7.32509e+05    1.13148e+06   -7.81374e+04   -9.42749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28101e+04   -7.32130e+06    1.50048e+06   -5.82082e+06    1.01621e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09449e+02   -2.24324e+02   -6.72837e+01    5.80733e-06


DD  step 47014999  vol min/aver 0.721  load imb.: force  2.6%  pme mesh/force 0.550
           Step           Time
       47015000    94030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32695e+04    1.23609e+05    8.26951e+04    7.34786e+03   -2.35357e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55198e+04    7.33524e+05    1.13670e+06   -7.82461e+04   -9.43366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29470e+04   -7.31983e+06    1.50525e+06   -5.81458e+06    1.01638e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10435e+02   -2.24948e+02    1.20107e+01    5.89816e-06


DD  step 47019999  vol min/aver 0.735  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       47020000    94040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38245e+04    1.22925e+05    8.25852e+04    7.40450e+03   -2.34989e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52960e+04    7.32116e+05    1.14105e+06   -7.81539e+04   -9.43793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26170e+04   -7.32176e+06    1.50146e+06   -5.82030e+06    1.01655e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09652e+02   -2.24419e+02    6.79575e+00    5.79046e-06


DD  step 47024999  vol min/aver 0.737  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       47025000    94050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37946e+04    1.23384e+05    8.26599e+04    7.27794e+03   -2.35828e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53643e+04    7.32853e+05    1.13585e+06   -7.81995e+04   -9.43095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28882e+04   -7.31866e+06    1.50274e+06   -5.81592e+06    1.01672e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09917e+02   -2.24681e+02    1.32568e-01    5.84168e-06


DD  step 47029999  vol min/aver 0.734  load imb.: force  2.9%  pme mesh/force 0.555
           Step           Time
       47030000    94060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36532e+04    1.23898e+05    8.25489e+04    7.26166e+03   -2.33977e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54778e+04    7.32241e+05    1.14585e+06   -7.82022e+04   -9.44094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31294e+04   -7.31848e+06    1.50672e+06   -5.81176e+06    1.01689e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10737e+02   -2.24696e+02    7.98139e+01    5.85498e-06


DD  step 47034999  vol min/aver 0.728  load imb.: force  2.5%  pme mesh/force 0.548
           Step           Time
       47035000    94070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35028e+04    1.22793e+05    8.23705e+04    7.26385e+03   -2.35608e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54326e+04    7.33306e+05    1.13648e+06   -7.82118e+04   -9.43421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31698e+04   -7.32166e+06    1.49967e+06   -5.82199e+06    1.01706e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09284e+02   -2.24751e+02   -4.91555e+01    5.87475e-06


DD  step 47039999  vol min/aver 0.729  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       47040000    94080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27816e+04    1.22820e+05    8.28666e+04    7.29195e+03   -2.35302e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55504e+04    7.32701e+05    1.13318e+06   -7.82014e+04   -9.42794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27178e+04   -7.31976e+06    1.50472e+06   -5.81503e+06    1.01722e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10325e+02   -2.24691e+02   -2.28984e+01    5.84536e-06


DD  step 47044999  vol min/aver 0.728  load imb.: force  2.8%  pme mesh/force 0.552
           Step           Time
       47045000    94090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32497e+04    1.24258e+05    8.23092e+04    7.50936e+03   -2.33280e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55137e+04    7.33789e+05    1.13684e+06   -7.82657e+04   -9.43153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31758e+04   -7.31647e+06    1.50196e+06   -5.81452e+06    1.01741e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09755e+02   -2.25061e+02    1.64316e+01    5.77830e-06


DD  step 47049999  vol min/aver 0.715  load imb.: force  2.2%  pme mesh/force 0.563
           Step           Time
       47050000    94100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31770e+04    1.22338e+05    8.21420e+04    7.30568e+03   -2.34968e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56427e+04    7.32926e+05    1.13574e+06   -7.82854e+04   -9.43592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31589e+04   -7.32527e+06    1.50556e+06   -5.81970e+06    1.01755e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10499e+02   -2.25174e+02   -1.83246e+01    5.82075e-06


DD  step 47054999  vol min/aver 0.728  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       47055000    94110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31952e+04    1.22648e+05    8.29306e+04    7.35200e+03   -2.36224e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55838e+04    7.33547e+05    1.14056e+06   -7.81739e+04   -9.43532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29547e+04   -7.31835e+06    1.50607e+06   -5.81228e+06    1.01773e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10604e+02   -2.24533e+02    3.03078e+01    5.80029e-06


DD  step 47059999  vol min/aver 0.736  load imb.: force  3.2%  pme mesh/force 0.563
           Step           Time
       47060000    94120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28890e+04    1.23355e+05    8.24253e+04    7.43553e+03   -2.35933e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56965e+04    7.32998e+05    1.13232e+06   -7.82034e+04   -9.42645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30249e+04   -7.31810e+06    1.50006e+06   -5.81804e+06    1.01790e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09364e+02   -2.24703e+02   -3.27897e+01    5.81326e-06


DD  step 47064999  vol min/aver 0.734  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       47065000    94130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37519e+04    1.22900e+05    8.28067e+04    7.43761e+03   -2.34873e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58863e+04    7.33161e+05    1.13089e+06   -7.81668e+04   -9.41927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28862e+04   -7.31121e+06    1.50253e+06   -5.80867e+06    1.01806e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09874e+02   -2.24493e+02   -8.25647e+00    5.87672e-06


DD  step 47069999  vol min/aver 0.710  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       47070000    94140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38088e+04    1.23323e+05    8.21068e+04    7.37203e+03   -2.32642e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56610e+04    7.32303e+05    1.13298e+06   -7.82150e+04   -9.42376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29863e+04   -7.31471e+06    1.50277e+06   -5.81193e+06    1.01823e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09923e+02   -2.24770e+02   -4.55738e+01    5.75168e-06


DD  step 47074999  vol min/aver 0.723  load imb.: force  3.4%  pme mesh/force 0.570
           Step           Time
       47075000    94150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38032e+04    1.23721e+05    8.18255e+04    7.47203e+03   -2.35726e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57981e+04    7.33539e+05    1.13942e+06   -7.81926e+04   -9.43379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30708e+04   -7.31690e+06    1.50082e+06   -5.81609e+06    1.01841e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09520e+02   -2.24641e+02    4.91427e+01    5.85675e-06


DD  step 47079999  vol min/aver 0.734  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       47080000    94160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40481e+04    1.23967e+05    8.22108e+04    7.35411e+03   -2.29591e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56112e+04    7.31953e+05    1.13585e+06   -7.82493e+04   -9.42927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27096e+04   -7.31678e+06    1.50333e+06   -5.81345e+06    1.01858e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10038e+02   -2.24966e+02    3.54544e+01    5.80511e-06


DD  step 47084999  vol min/aver 0.715  load imb.: force  3.8%  pme mesh/force 0.576
           Step           Time
       47085000    94170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33692e+04    1.23461e+05    8.26316e+04    7.29228e+03   -2.35011e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56985e+04    7.33048e+05    1.13506e+06   -7.81805e+04   -9.42896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30665e+04   -7.31702e+06    1.50299e+06   -5.81402e+06    1.01874e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09968e+02   -2.24572e+02    1.86839e+01    5.85666e-06


DD  step 47089999  vol min/aver 0.704  load imb.: force  4.0%  pme mesh/force 0.593
           Step           Time
       47090000    94180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33970e+04    1.22735e+05    8.24051e+04    7.47808e+03   -2.34615e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53030e+04    7.32066e+05    1.14134e+06   -7.82335e+04   -9.43908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26237e+04   -7.32343e+06    1.50267e+06   -5.82076e+06    1.01890e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09901e+02   -2.24875e+02    2.15649e+01    5.82953e-06


DD  step 47094999  vol min/aver 0.731  load imb.: force  3.5%  pme mesh/force 0.581
           Step           Time
       47095000    94190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31661e+04    1.22365e+05    8.29135e+04    7.51374e+03   -2.33903e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60170e+04    7.32818e+05    1.13573e+06   -7.81458e+04   -9.42464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32806e+04   -7.31238e+06    1.50518e+06   -5.80719e+06    1.01907e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10420e+02   -2.24372e+02    1.89525e+01    5.76876e-06


DD  step 47099999  vol min/aver 0.718  load imb.: force  4.7%  pme mesh/force 0.576
           Step           Time
       47100000    94200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31457e+04    1.23872e+05    8.22214e+04    7.28503e+03   -2.31753e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58360e+04    7.33237e+05    1.14161e+06   -7.83482e+04   -9.43524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28818e+04   -7.31667e+06    1.50466e+06   -5.81200e+06    1.01924e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10313e+02   -2.25534e+02    8.84823e+01    5.87499e-06


DD  step 47104999  vol min/aver 0.716  load imb.: force  3.4%  pme mesh/force 0.557
           Step           Time
       47105000    94210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42241e+04    1.23023e+05    8.23157e+04    7.67230e+03   -2.34056e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53879e+04    7.32890e+05    1.13331e+06   -7.82317e+04   -9.42532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27915e+04   -7.31535e+06    1.50298e+06   -5.81237e+06    1.01941e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09967e+02   -2.24865e+02   -2.22547e+01    5.82444e-06


DD  step 47109999  vol min/aver 0.734  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       47110000    94220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34818e+04    1.23107e+05    8.24030e+04    7.58335e+03   -2.34139e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58427e+04    7.32710e+05    1.13169e+06   -7.81861e+04   -9.42359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30301e+04   -7.31534e+06    1.50447e+06   -5.81087e+06    1.01957e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10274e+02   -2.24604e+02   -8.68462e+00    5.86685e-06


DD  step 47114999  vol min/aver 0.696  load imb.: force  4.3%  pme mesh/force 0.574
           Step           Time
       47115000    94230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30802e+04    1.22858e+05    8.23213e+04    7.53092e+03   -2.31680e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56853e+04    7.33843e+05    1.14480e+06   -7.82491e+04   -9.44401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29425e+04   -7.32236e+06    1.50559e+06   -5.81677e+06    1.01973e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10505e+02   -2.24965e+02    8.57695e+01    5.84524e-06


DD  step 47119999  vol min/aver 0.718  load imb.: force  4.2%  pme mesh/force 0.571
           Step           Time
       47120000    94240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29002e+04    1.22448e+05    8.23366e+04    7.30355e+03   -2.33688e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56951e+04    7.32796e+05    1.13834e+06   -7.82221e+04   -9.43778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28980e+04   -7.32465e+06    1.50227e+06   -5.82238e+06    1.01991e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09819e+02   -2.24810e+02   -4.90392e+00    5.86026e-06


DD  step 47124999  vol min/aver 0.712  load imb.: force  4.0%  pme mesh/force 0.595
           Step           Time
       47125000    94250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30420e+04    1.23741e+05    8.26417e+04    7.40365e+03   -2.34878e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57961e+04    7.33732e+05    1.13496e+06   -7.82062e+04   -9.42632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27008e+04   -7.31400e+06    1.50092e+06   -5.81307e+06    1.02008e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09542e+02   -2.24719e+02    3.53111e+01    5.81610e-06


DD  step 47129999  vol min/aver 0.726  load imb.: force  2.3%  pme mesh/force 0.543
           Step           Time
       47130000    94260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33322e+04    1.23859e+05    8.22217e+04    7.42236e+03   -2.33371e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56915e+04    7.33511e+05    1.13569e+06   -7.81533e+04   -9.42586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31239e+04   -7.31251e+06    1.50658e+06   -5.80593e+06    1.02025e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10709e+02   -2.24415e+02    5.24557e+01    5.90613e-06

Writing checkpoint, step 47134350 at Tue Jan 17 11:17:32 2023



DD  step 47134999  vol min/aver 0.717  load imb.: force  5.7%  pme mesh/force 0.584
           Step           Time
       47135000    94270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33445e+04    1.23837e+05    8.26342e+04    7.36582e+03   -2.36247e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56054e+04    7.32916e+05    1.13434e+06   -7.82115e+04   -9.42858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32479e+04   -7.31712e+06    1.50478e+06   -5.81233e+06    1.02041e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10338e+02   -2.24749e+02   -1.10211e+00    5.80720e-06


DD  step 47139999  vol min/aver 0.734  load imb.: force  2.2%  pme mesh/force 0.548
           Step           Time
       47140000    94280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41358e+04    1.22851e+05    8.25467e+04    7.68598e+03   -2.34390e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57064e+04    7.33555e+05    1.13648e+06   -7.82401e+04   -9.42756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29873e+04   -7.31330e+06    1.50254e+06   -5.81076e+06    1.02060e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09874e+02   -2.24913e+02    1.57497e+01    5.80082e-06


DD  step 47144999  vol min/aver 0.728  load imb.: force  4.5%  pme mesh/force 0.584
           Step           Time
       47145000    94290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32022e+04    1.23659e+05    8.20832e+04    7.40974e+03   -2.33415e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55993e+04    7.33709e+05    1.13685e+06   -7.82435e+04   -9.43281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31854e+04   -7.31870e+06    1.50245e+06   -5.81625e+06    1.02075e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09857e+02   -2.24933e+02    1.59281e+01    5.85227e-06


DD  step 47149999  vol min/aver 0.725  load imb.: force  4.0%  pme mesh/force 0.574
           Step           Time
       47150000    94300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30471e+04    1.24197e+05    8.18782e+04    7.16958e+03   -2.36923e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57546e+04    7.33009e+05    1.13261e+06   -7.81747e+04   -9.42226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28753e+04   -7.31358e+06    1.50307e+06   -5.81051e+06    1.02092e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09985e+02   -2.24538e+02   -2.81558e+01    5.84955e-06


DD  step 47154999  vol min/aver 0.735  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       47155000    94310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28090e+04    1.23759e+05    8.23496e+04    7.43218e+03   -2.38291e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57609e+04    7.32436e+05    1.13366e+06   -7.82040e+04   -9.42891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28357e+04   -7.31990e+06    1.50075e+06   -5.81915e+06    1.02110e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09505e+02   -2.24706e+02    2.93794e+00    5.77631e-06


DD  step 47159999  vol min/aver 0.722  load imb.: force  4.3%  pme mesh/force 0.589
           Step           Time
       47160000    94320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33205e+04    1.22818e+05    8.25054e+04    7.37193e+03   -2.34769e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53104e+04    7.33383e+05    1.14169e+06   -7.81935e+04   -9.43985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29513e+04   -7.32217e+06    1.50023e+06   -5.82195e+06    1.02126e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09398e+02   -2.24646e+02   -3.06586e+00    5.75393e-06


DD  step 47164999  vol min/aver 0.721  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       47165000    94330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31373e+04    1.22618e+05    8.24735e+04    7.38208e+03   -2.35421e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56782e+04    7.33013e+05    1.14078e+06   -7.81999e+04   -9.44075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28447e+04   -7.32456e+06    1.50003e+06   -5.82453e+06    1.02144e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09358e+02   -2.24683e+02    5.77995e+00    5.84663e-06


DD  step 47169999  vol min/aver 0.732  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       47170000    94340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37755e+04    1.23654e+05    8.28512e+04    7.32879e+03   -2.35183e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55643e+04    7.32471e+05    1.13711e+06   -7.82394e+04   -9.43025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29004e+04   -7.31635e+06    1.50454e+06   -5.81180e+06    1.02160e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10289e+02   -2.24910e+02    2.14090e+01    5.80994e-06


DD  step 47174999  vol min/aver 0.722  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       47175000    94350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39373e+04    1.23832e+05    8.21548e+04    7.43916e+03   -2.35802e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51523e+04    7.32708e+05    1.13920e+06   -7.82483e+04   -9.43705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30696e+04   -7.32139e+06    1.50282e+06   -5.81857e+06    1.02177e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09933e+02   -2.24961e+02   -3.34233e+01    5.83417e-06


DD  step 47179999  vol min/aver 0.737  load imb.: force  2.9%  pme mesh/force 0.549
           Step           Time
       47180000    94360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35256e+04    1.22866e+05    8.20634e+04    7.31183e+03   -2.34729e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57295e+04    7.33369e+05    1.13901e+06   -7.81220e+04   -9.43704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29426e+04   -7.32181e+06    1.50339e+06   -5.81843e+06    1.02193e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10050e+02   -2.24236e+02   -4.03091e+01    5.88599e-06


DD  step 47184999  vol min/aver 0.703  load imb.: force  3.2%  pme mesh/force 0.574
           Step           Time
       47185000    94370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33664e+04    1.23822e+05    8.20340e+04    7.42394e+03   -2.33936e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55358e+04    7.33368e+05    1.13483e+06   -7.81820e+04   -9.42880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31163e+04   -7.31687e+06    1.50218e+06   -5.81469e+06    1.02211e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09801e+02   -2.24580e+02   -4.82525e+01    5.88567e-06


DD  step 47189999  vol min/aver 0.728  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       47190000    94380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39056e+04    1.22683e+05    8.22002e+04    7.35530e+03   -2.34697e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55099e+04    7.33601e+05    1.13976e+06   -7.81255e+04   -9.43395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32920e+04   -7.31724e+06    1.50457e+06   -5.81268e+06    1.02228e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10293e+02   -2.24256e+02    1.21571e+01    5.82639e-06


DD  step 47194999  vol min/aver 0.715  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       47195000    94390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35738e+04    1.23856e+05    8.24444e+04    7.27463e+03   -2.35807e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51740e+04    7.33285e+05    1.13216e+06   -7.81416e+04   -9.42431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33120e+04   -7.31496e+06    1.50389e+06   -5.81107e+06    1.02245e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10153e+02   -2.24348e+02   -4.09562e+01    5.85658e-06


DD  step 47199999  vol min/aver 0.733  load imb.: force  3.7%  pme mesh/force 0.559
           Step           Time
       47200000    94400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36139e+04    1.22886e+05    8.26383e+04    7.68736e+03   -2.34066e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58355e+04    7.31966e+05    1.13566e+06   -7.82985e+04   -9.43045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28437e+04   -7.31902e+06    1.49872e+06   -5.82030e+06    1.02262e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09088e+02   -2.25249e+02    3.17301e+01    5.84910e-06


DD  step 47204999  vol min/aver 0.726  load imb.: force  3.3%  pme mesh/force 0.563
           Step           Time
       47205000    94410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35985e+04    1.24171e+05    8.23443e+04    7.35878e+03   -2.36165e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55625e+04    7.31265e+05    1.13103e+06   -7.81910e+04   -9.42439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31773e+04   -7.31769e+06    1.50258e+06   -5.81511e+06    1.02279e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09883e+02   -2.24631e+02   -3.31150e+01    5.79968e-06


DD  step 47209999  vol min/aver 0.716  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       47210000    94420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38539e+04    1.23793e+05    8.22920e+04    7.39988e+03   -2.33324e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57624e+04    7.32735e+05    1.13571e+06   -7.82309e+04   -9.42884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32457e+04   -7.31561e+06    1.50304e+06   -5.81257e+06    1.02297e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09978e+02   -2.24861e+02    2.13541e+01    5.82970e-06


DD  step 47214999  vol min/aver 0.731  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       47215000    94430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36174e+04    1.23606e+05    8.20125e+04    7.48299e+03   -2.34641e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57914e+04    7.32883e+05    1.13861e+06   -7.81830e+04   -9.43380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34752e+04   -7.31797e+06    1.50364e+06   -5.81434e+06    1.02314e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10101e+02   -2.24586e+02   -5.09583e-01    5.86597e-06


DD  step 47219999  vol min/aver 0.719  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       47220000    94440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31520e+04    1.22115e+05    8.21420e+04    7.33430e+03   -2.35715e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56892e+04    7.33294e+05    1.13314e+06   -7.82332e+04   -9.42748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29475e+04   -7.31947e+06    1.50392e+06   -5.81555e+06    1.02329e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10159e+02   -2.24874e+02   -2.15786e+01    5.83790e-06


DD  step 47224999  vol min/aver 0.716  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       47225000    94450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35826e+04    1.23966e+05    8.28376e+04    7.41830e+03   -2.36794e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52715e+04    7.32825e+05    1.13909e+06   -7.82192e+04   -9.44077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28312e+04   -7.32485e+06    1.50475e+06   -5.82009e+06    1.02347e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10332e+02   -2.24794e+02   -3.90162e+01    5.84017e-06


DD  step 47229999  vol min/aver 0.721  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       47230000    94460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31448e+04    1.24023e+05    8.25292e+04    7.45272e+03   -2.35708e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56384e+04    7.33596e+05    1.13455e+06   -7.81248e+04   -9.42669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32701e+04   -7.31418e+06    1.50503e+06   -5.80915e+06    1.02364e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10388e+02   -2.24252e+02    2.03763e+00    5.87572e-06


DD  step 47234999  vol min/aver 0.719  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       47235000    94470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36603e+04    1.23346e+05    8.29071e+04    7.37727e+03   -2.35787e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58904e+04    7.32652e+05    1.13623e+06   -7.80926e+04   -9.42828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32254e+04   -7.31466e+06    1.50440e+06   -5.81026e+06    1.02381e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10258e+02   -2.24067e+02   -1.26286e+00    5.89471e-06


DD  step 47239999  vol min/aver 0.717  load imb.: force  2.5%  pme mesh/force 0.573
           Step           Time
       47240000    94480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31860e+04    1.24468e+05    8.28411e+04    7.36931e+03   -2.37129e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52171e+04    7.32148e+05    1.13479e+06   -7.81884e+04   -9.42952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33664e+04   -7.31803e+06    1.50656e+06   -5.81148e+06    1.02398e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10704e+02   -2.24617e+02   -1.93984e+01    5.93886e-06


DD  step 47244999  vol min/aver 0.725  load imb.: force  2.7%  pme mesh/force 0.581
           Step           Time
       47245000    94490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36257e+04    1.24116e+05    8.28785e+04    7.48300e+03   -2.35929e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54719e+04    7.33176e+05    1.13665e+06   -7.81688e+04   -9.43170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30867e+04   -7.31698e+06    1.50412e+06   -5.81286e+06    1.02415e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10200e+02   -2.24504e+02   -3.90416e+00    5.86663e-06


DD  step 47249999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       47250000    94500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30218e+04    1.23247e+05    8.21295e+04    7.53570e+03   -2.32943e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60730e+04    7.33587e+05    1.14005e+06   -7.82982e+04   -9.44085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30301e+04   -7.32376e+06    1.50186e+06   -5.82190e+06    1.02433e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09735e+02   -2.25247e+02    4.44988e+01    5.85168e-06


DD  step 47254999  vol min/aver 0.720  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       47255000    94510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36986e+04    1.22808e+05    8.23559e+04    7.32319e+03   -2.33947e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.61036e+04    7.33575e+05    1.13392e+06   -7.81812e+04   -9.42863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30586e+04   -7.31736e+06    1.50393e+06   -5.81343e+06    1.02449e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10162e+02   -2.24576e+02   -3.33287e+01    5.87821e-06


DD  step 47259999  vol min/aver 0.703  load imb.: force  3.4%  pme mesh/force 0.565
           Step           Time
       47260000    94520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33448e+04    1.23585e+05    8.23176e+04    7.35509e+03   -2.34658e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56899e+04    7.33086e+05    1.13608e+06   -7.81754e+04   -9.42887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31957e+04   -7.31586e+06    1.50160e+06   -5.81426e+06    1.02466e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09680e+02   -2.24542e+02    4.46588e+00    5.95768e-06


DD  step 47264999  vol min/aver 0.714  load imb.: force  3.0%  pme mesh/force 0.553
           Step           Time
       47265000    94530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.25080e+04    1.23718e+05    8.31595e+04    7.60593e+03   -2.36074e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58712e+04    7.32290e+05    1.13930e+06   -7.82348e+04   -9.43486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34317e+04   -7.31882e+06    1.50323e+06   -5.81559e+06    1.02483e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10017e+02   -2.24883e+02    1.01744e+02    5.88739e-06

Writing checkpoint, step 47269700 at Tue Jan 17 11:32:32 2023



DD  step 47269999  vol min/aver 0.715  load imb.: force  2.6%  pme mesh/force 0.548
           Step           Time
       47270000    94540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40838e+04    1.24360e+05    8.24732e+04    7.39018e+03   -2.36213e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55169e+04    7.32478e+05    1.13550e+06   -7.82041e+04   -9.42940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32194e+04   -7.31621e+06    1.50197e+06   -5.81424e+06    1.02500e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09757e+02   -2.24707e+02   -4.43137e+01    5.82552e-06


DD  step 47274999  vol min/aver 0.727  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       47275000    94550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35650e+04    1.23035e+05    8.23723e+04    7.40882e+03   -2.33459e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58047e+04    7.33913e+05    1.13521e+06   -7.81331e+04   -9.42904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29891e+04   -7.31623e+06    1.50383e+06   -5.81239e+06    1.02517e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10142e+02   -2.24299e+02   -2.96465e+01    5.87365e-06


DD  step 47279999  vol min/aver 0.705  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       47280000    94560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27388e+04    1.23721e+05    8.21057e+04    7.33259e+03   -2.34263e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57108e+04    7.32840e+05    1.13164e+06   -7.82178e+04   -9.42458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27988e+04   -7.31734e+06    1.49994e+06   -5.81740e+06    1.02533e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09339e+02   -2.24785e+02   -2.11951e+01    5.83294e-06


DD  step 47284999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       47285000    94570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39829e+04    1.22875e+05    8.23611e+04    7.42613e+03   -2.33688e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54219e+04    7.32876e+05    1.13398e+06   -7.82217e+04   -9.42908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27789e+04   -7.31896e+06    1.50190e+06   -5.81707e+06    1.02550e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09743e+02   -2.24808e+02   -2.72320e+01    5.85081e-06


DD  step 47289999  vol min/aver 0.713  load imb.: force  2.6%  pme mesh/force 0.586
           Step           Time
       47290000    94580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34583e+04    1.22849e+05    8.19658e+04    7.41270e+03   -2.34097e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57067e+04    7.33229e+05    1.13732e+06   -7.80900e+04   -9.43170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28958e+04   -7.31836e+06    1.50338e+06   -5.81499e+06    1.02566e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10048e+02   -2.24053e+02   -7.87054e+00    5.88388e-06


DD  step 47294999  vol min/aver 0.719  load imb.: force  2.8%  pme mesh/force 0.545
           Step           Time
       47295000    94590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36396e+04    1.22721e+05    8.21941e+04    7.34605e+03   -2.35135e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55463e+04    7.33489e+05    1.13670e+06   -7.82230e+04   -9.43130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29405e+04   -7.31845e+06    1.50167e+06   -5.81678e+06    1.02584e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09696e+02   -2.24815e+02   -3.01742e+01    5.84149e-06


DD  step 47299999  vol min/aver 0.731  load imb.: force  3.0%  pme mesh/force 0.553
           Step           Time
       47300000    94600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36964e+04    1.23304e+05    8.27242e+04    7.33933e+03   -2.35318e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55009e+04    7.33610e+05    1.13393e+06   -7.82425e+04   -9.42765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28261e+04   -7.31649e+06    1.50173e+06   -5.81476e+06    1.02601e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09708e+02   -2.24927e+02   -1.64123e+01    5.86493e-06


DD  step 47304999  vol min/aver 0.712  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       47305000    94610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34282e+04    1.22856e+05    8.21605e+04    7.39689e+03   -2.34465e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55801e+04    7.32964e+05    1.13502e+06   -7.81595e+04   -9.42850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31227e+04   -7.31758e+06    1.50258e+06   -5.81500e+06    1.02617e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09883e+02   -2.24451e+02   -3.37878e+00    5.89016e-06


DD  step 47309999  vol min/aver 0.731  load imb.: force  3.5%  pme mesh/force 0.568
           Step           Time
       47310000    94620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30849e+04    1.22799e+05    8.22232e+04    7.46171e+03   -2.34637e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53138e+04    7.33811e+05    1.13295e+06   -7.81564e+04   -9.42938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26758e+04   -7.32068e+06    1.50427e+06   -5.81641e+06    1.02633e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10231e+02   -2.24433e+02   -2.06859e+01    5.88713e-06


DD  step 47314999  vol min/aver 0.707  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       47315000    94630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31158e+04    1.22624e+05    8.18595e+04    7.41462e+03   -2.33958e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57810e+04    7.33734e+05    1.13954e+06   -7.82621e+04   -9.43945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29345e+04   -7.32411e+06    1.49729e+06   -5.82682e+06    1.02651e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08792e+02   -2.25040e+02    3.79090e+01    5.83816e-06


DD  step 47319999  vol min/aver 0.741  load imb.: force  2.6%  pme mesh/force 0.553
           Step           Time
       47320000    94640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30374e+04    1.24308e+05    8.22318e+04    7.40162e+03   -2.35562e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55181e+04    7.33791e+05    1.13475e+06   -7.81752e+04   -9.42604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33082e+04   -7.31342e+06    1.50311e+06   -5.81031e+06    1.02668e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09993e+02   -2.24541e+02   -9.45580e+00    5.90850e-06


DD  step 47324999  vol min/aver 0.705  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       47325000    94650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35688e+04    1.21631e+05    8.25640e+04    7.37012e+03   -2.34437e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54794e+04    7.33292e+05    1.14036e+06   -7.81850e+04   -9.43536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33500e+04   -7.31938e+06    1.49956e+06   -5.81981e+06    1.02685e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09261e+02   -2.24597e+02    2.03560e+01    5.82630e-06


DD  step 47329999  vol min/aver 0.710  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       47330000    94660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36777e+04    1.23707e+05    8.20756e+04    7.44996e+03   -2.31550e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57142e+04    7.31895e+05    1.13932e+06   -7.81542e+04   -9.43252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33088e+04   -7.31668e+06    1.49979e+06   -5.81689e+06    1.02702e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09309e+02   -2.24421e+02    1.00377e+01    5.82680e-06


DD  step 47334999  vol min/aver 0.725  load imb.: force  3.5%  pme mesh/force 0.580
           Step           Time
       47335000    94670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30270e+04    1.23772e+05    8.20725e+04    7.31890e+03   -2.33631e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55194e+04    7.32564e+05    1.13771e+06   -7.81396e+04   -9.43519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24843e+04   -7.32222e+06    1.50383e+06   -5.81839e+06    1.02717e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10141e+02   -2.24337e+02   -3.68878e+00    5.84495e-06


DD  step 47339999  vol min/aver 0.723  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       47340000    94680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38128e+04    1.23380e+05    8.23829e+04    7.43320e+03   -2.36098e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52657e+04    7.32905e+05    1.13650e+06   -7.81535e+04   -9.43137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32171e+04   -7.31823e+06    1.50359e+06   -5.81464e+06    1.02734e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10091e+02   -2.24417e+02   -2.75907e+01    5.93551e-06


DD  step 47344999  vol min/aver 0.738  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       47345000    94690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35778e+04    1.23814e+05    8.25237e+04    7.40085e+03   -2.34799e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55641e+04    7.32255e+05    1.12641e+06   -7.82192e+04   -9.41903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31035e+04   -7.31608e+06    1.50560e+06   -5.81048e+06    1.02752e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10506e+02   -2.24793e+02   -9.78863e+01    5.85421e-06


DD  step 47349999  vol min/aver 0.734  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       47350000    94700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30842e+04    1.23653e+05    8.24226e+04    7.19287e+03   -2.36907e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56761e+04    7.32255e+05    1.13352e+06   -7.81735e+04   -9.42765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26067e+04   -7.31910e+06    1.50056e+06   -5.81854e+06    1.02769e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09467e+02   -2.24531e+02   -3.21259e+01    5.87780e-06


DD  step 47354999  vol min/aver 0.722  load imb.: force  3.6%  pme mesh/force 0.569
           Step           Time
       47355000    94710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33962e+04    1.23038e+05    8.24547e+04    7.49290e+03   -2.34844e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55819e+04    7.34054e+05    1.13007e+06   -7.82409e+04   -9.42648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29809e+04   -7.31914e+06    1.50730e+06   -5.81183e+06    1.02785e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10858e+02   -2.24918e+02   -5.76824e+01    5.91503e-06


DD  step 47359999  vol min/aver 0.715  load imb.: force  3.2%  pme mesh/force 0.580
           Step           Time
       47360000    94720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35472e+04    1.23518e+05    8.23714e+04    7.48131e+03   -2.34330e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56254e+04    7.33258e+05    1.13526e+06   -7.81371e+04   -9.42986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32947e+04   -7.31708e+06    1.50370e+06   -5.81338e+06    1.02803e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10114e+02   -2.24322e+02   -9.77290e+00    5.90509e-06


DD  step 47364999  vol min/aver 0.719  load imb.: force  3.1%  pme mesh/force 0.553
           Step           Time
       47365000    94730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37320e+04    1.24145e+05    8.24781e+04    7.46590e+03   -2.37523e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55422e+04    7.31931e+05    1.13381e+06   -7.80946e+04   -9.42323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33195e+04   -7.31266e+06    1.50297e+06   -5.80969e+06    1.02819e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09963e+02   -2.24079e+02   -4.63400e+01    5.91142e-06


DD  step 47369999  vol min/aver 0.716  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       47370000    94740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29055e+04    1.22441e+05    8.25438e+04    7.38931e+03   -2.36678e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59293e+04    7.34537e+05    1.13742e+06   -7.81456e+04   -9.43414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31831e+04   -7.31960e+06    1.49871e+06   -5.82089e+06    1.02837e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09086e+02   -2.24371e+02    2.07416e+01    5.90960e-06


DD  step 47374999  vol min/aver 0.724  load imb.: force  5.4%  pme mesh/force 0.599
           Step           Time
       47375000    94750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39323e+04    1.22661e+05    8.22278e+04    7.50545e+03   -2.35662e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54478e+04    7.32042e+05    1.14048e+06   -7.82454e+04   -9.43571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28389e+04   -7.32039e+06    1.50072e+06   -5.81967e+06    1.02853e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09499e+02   -2.24944e+02    1.74534e+01    5.86155e-06


DD  step 47379999  vol min/aver 0.736  load imb.: force  3.3%  pme mesh/force 0.552
           Step           Time
       47380000    94760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38533e+04    1.23482e+05    8.27527e+04    7.42488e+03   -2.35561e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55219e+04    7.33459e+05    1.13387e+06   -7.81996e+04   -9.42886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31550e+04   -7.31710e+06    1.50652e+06   -5.81058e+06    1.02870e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10696e+02   -2.24681e+02   -2.02739e+01    5.84847e-06


DD  step 47384999  vol min/aver 0.727  load imb.: force  2.4%  pme mesh/force 0.539
           Step           Time
       47385000    94770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38345e+04    1.23158e+05    8.23751e+04    7.34382e+03   -2.37532e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52997e+04    7.33922e+05    1.13716e+06   -7.82169e+04   -9.43112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32909e+04   -7.31671e+06    1.50547e+06   -5.81124e+06    1.02887e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10480e+02   -2.24780e+02   -8.44769e+00    5.87344e-06


DD  step 47389999  vol min/aver 0.726  load imb.: force  2.0%  pme mesh/force 0.546
           Step           Time
       47390000    94780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34341e+04    1.23434e+05    8.21779e+04    7.58884e+03   -2.35578e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56365e+04    7.33238e+05    1.13643e+06   -7.81070e+04   -9.42883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35451e+04   -7.31501e+06    1.50348e+06   -5.81153e+06    1.02904e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10069e+02   -2.24150e+02   -1.05307e+01    5.86391e-06


DD  step 47394999  vol min/aver 0.722  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       47395000    94790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28625e+04    1.24090e+05    8.23127e+04    7.51603e+03   -2.34845e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59289e+04    7.33442e+05    1.13623e+06   -7.81988e+04   -9.42582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31361e+04   -7.31198e+06    1.50031e+06   -5.81168e+06    1.02921e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09414e+02   -2.24676e+02    3.28316e+01    5.83525e-06


DD  step 47399999  vol min/aver 0.704  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       47400000    94800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37804e+04    1.22711e+05    8.21918e+04    7.30332e+03   -2.32863e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56506e+04    7.32639e+05    1.13361e+06   -7.82393e+04   -9.43002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30547e+04   -7.32061e+06    1.50499e+06   -5.81562e+06    1.02936e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10379e+02   -2.24909e+02   -9.91162e+00    5.84979e-06


DD  step 47404999  vol min/aver 0.709  load imb.: force  3.1%  pme mesh/force 0.575
           Step           Time
       47405000    94810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31077e+04    1.23848e+05    8.25142e+04    7.32597e+03   -2.36914e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57534e+04    7.32372e+05    1.14116e+06   -7.82279e+04   -9.43734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28208e+04   -7.32036e+06    1.50392e+06   -5.81644e+06    1.02954e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10160e+02   -2.24843e+02    9.09922e+01    5.88226e-06

Writing checkpoint, step 47405500 at Tue Jan 17 11:47:32 2023



DD  step 47409999  vol min/aver 0.733  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       47410000    94820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39498e+04    1.24602e+05    8.23133e+04    7.17711e+03   -2.33828e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56058e+04    7.32675e+05    1.13913e+06   -7.82240e+04   -9.42936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31659e+04   -7.31234e+06    1.50268e+06   -5.80966e+06    1.02971e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09904e+02   -2.24821e+02    7.95766e+01    5.89677e-06


DD  step 47414999  vol min/aver 0.731  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       47415000    94830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30086e+04    1.23448e+05    8.26651e+04    7.32746e+03   -2.33815e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57508e+04    7.33173e+05    1.13247e+06   -7.82217e+04   -9.42791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28143e+04   -7.31885e+06    1.50241e+06   -5.81644e+06    1.02988e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09849e+02   -2.24808e+02    8.66669e-01    5.89339e-06


DD  step 47419999  vol min/aver 0.731  load imb.: force  3.7%  pme mesh/force 0.578
           Step           Time
       47420000    94840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36517e+04    1.23418e+05    8.19618e+04    7.36702e+03   -2.34175e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57101e+04    7.32487e+05    1.13710e+06   -7.82385e+04   -9.43092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28928e+04   -7.31799e+06    1.50241e+06   -5.81558e+06    1.03005e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09848e+02   -2.24904e+02    4.75177e+00    5.80121e-06


DD  step 47424999  vol min/aver 0.731  load imb.: force  3.8%  pme mesh/force 0.567
           Step           Time
       47425000    94850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36789e+04    1.23219e+05    8.28447e+04    7.56614e+03   -2.32063e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55364e+04    7.32946e+05    1.13785e+06   -7.81987e+04   -9.43400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28701e+04   -7.31890e+06    1.50124e+06   -5.81766e+06    1.03022e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09607e+02   -2.24675e+02    1.81866e+01    5.90516e-06


DD  step 47429999  vol min/aver 0.707  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       47430000    94860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33645e+04    1.23354e+05    8.24562e+04    7.37069e+03   -2.34653e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58609e+04    7.32863e+05    1.13791e+06   -7.81493e+04   -9.43338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30989e+04   -7.31871e+06    1.50034e+06   -5.81837e+06    1.03038e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09422e+02   -2.24392e+02   -1.20897e+01    5.84247e-06


DD  step 47434999  vol min/aver 0.704  load imb.: force  3.3%  pme mesh/force 0.566
           Step           Time
       47435000    94870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33566e+04    1.22576e+05    8.25073e+04    7.53161e+03   -2.36019e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58275e+04    7.32723e+05    1.13709e+06   -7.81705e+04   -9.42981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27422e+04   -7.31723e+06    1.50211e+06   -5.81512e+06    1.03054e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09786e+02   -2.24514e+02    1.89684e+01    5.90981e-06


DD  step 47439999  vol min/aver 0.732  load imb.: force  2.0%  pme mesh/force 0.554
           Step           Time
       47440000    94880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28142e+04    1.23702e+05    8.24200e+04    7.38815e+03   -2.34292e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54768e+04    7.32081e+05    1.13766e+06   -7.82560e+04   -9.43435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29989e+04   -7.32149e+06    1.50355e+06   -5.81795e+06    1.03071e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10082e+02   -2.25005e+02    5.50275e+01    5.91727e-06


DD  step 47444999  vol min/aver 0.736  load imb.: force  3.2%  pme mesh/force 0.563
           Step           Time
       47445000    94890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29029e+04    1.23800e+05    8.25389e+04    7.47419e+03   -2.35563e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58980e+04    7.32772e+05    1.13735e+06   -7.81721e+04   -9.42818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35117e+04   -7.31366e+06    1.50474e+06   -5.80892e+06    1.03087e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10330e+02   -2.24523e+02    3.67437e+01    5.87751e-06


DD  step 47449999  vol min/aver 0.723  load imb.: force  3.3%  pme mesh/force 0.573
           Step           Time
       47450000    94900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35105e+04    1.23192e+05    8.22372e+04    7.22735e+03   -2.32600e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58100e+04    7.33471e+05    1.13535e+06   -7.82185e+04   -9.42980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28363e+04   -7.31765e+06    1.50383e+06   -5.81382e+06    1.03106e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10140e+02   -2.24789e+02    8.80585e+00    5.94197e-06


DD  step 47454999  vol min/aver 0.720  load imb.: force  2.5%  pme mesh/force 0.559
           Step           Time
       47455000    94910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40115e+04    1.23690e+05    8.22137e+04    7.55341e+03   -2.33532e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55459e+04    7.32214e+05    1.13824e+06   -7.81685e+04   -9.43389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31033e+04   -7.31883e+06    1.50436e+06   -5.81447e+06    1.03122e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10250e+02   -2.24502e+02    3.22063e+01    5.86811e-06


DD  step 47459999  vol min/aver 0.715  load imb.: force  4.6%  pme mesh/force 0.578
           Step           Time
       47460000    94920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34758e+04    1.24491e+05    8.22741e+04    7.35054e+03   -2.35356e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53366e+04    7.32829e+05    1.13754e+06   -7.82528e+04   -9.43778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32140e+04   -7.32306e+06    1.50747e+06   -5.81559e+06    1.03139e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10893e+02   -2.24986e+02   -3.97923e+01    5.84216e-06


DD  step 47464999  vol min/aver 0.741  load imb.: force  4.0%  pme mesh/force 0.577
           Step           Time
       47465000    94930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33013e+04    1.24022e+05    8.24392e+04    7.21042e+03   -2.35631e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57345e+04    7.32576e+05    1.13250e+06   -7.81467e+04   -9.41999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32344e+04   -7.31068e+06    1.50512e+06   -5.80557e+06    1.03156e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10407e+02   -2.24377e+02    1.07943e+01    5.89951e-06


DD  step 47469999  vol min/aver 0.725  load imb.: force  3.6%  pme mesh/force 0.574
           Step           Time
       47470000    94940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34902e+04    1.23463e+05    8.26502e+04    7.43610e+03   -2.38441e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56151e+04    7.33162e+05    1.13140e+06   -7.82374e+04   -9.42330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30735e+04   -7.31509e+06    1.50550e+06   -5.80959e+06    1.03173e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10485e+02   -2.24898e+02   -2.80788e+01    5.83776e-06


DD  step 47474999  vol min/aver 0.719  load imb.: force  3.3%  pme mesh/force 0.564
           Step           Time
       47475000    94950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37258e+04    1.22584e+05    8.21897e+04    7.28579e+03   -2.36928e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56634e+04    7.32474e+05    1.13476e+06   -7.82274e+04   -9.43164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26052e+04   -7.32227e+06    1.49991e+06   -5.82236e+06    1.03189e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09332e+02   -2.24841e+02   -3.80126e+01    5.88196e-06


DD  step 47479999  vol min/aver 0.703  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       47480000    94960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36216e+04    1.23356e+05    8.22714e+04    7.38568e+03   -2.35145e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54565e+04    7.32574e+05    1.13749e+06   -7.81264e+04   -9.43245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31511e+04   -7.31879e+06    1.50562e+06   -5.81316e+06    1.03206e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10511e+02   -2.24261e+02   -2.35631e+01    5.88349e-06


DD  step 47484999  vol min/aver 0.730  load imb.: force  3.3%  pme mesh/force 0.573
           Step           Time
       47485000    94970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38533e+04    1.23135e+05    8.26426e+04    7.28477e+03   -2.35016e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56952e+04    7.33148e+05    1.13476e+06   -7.82114e+04   -9.42642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32818e+04   -7.31433e+06    1.50234e+06   -5.81199e+06    1.03224e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09834e+02   -2.24749e+02    1.78534e+01    5.89836e-06


DD  step 47489999  vol min/aver 0.729  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       47490000    94980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28077e+04    1.22770e+05    8.28929e+04    7.55836e+03   -2.34915e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56721e+04    7.32299e+05    1.13506e+06   -7.81199e+04   -9.43088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31203e+04   -7.32031e+06    1.50341e+06   -5.81690e+06    1.03240e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10054e+02   -2.24224e+02   -5.38409e+01    5.88551e-06


DD  step 47494999  vol min/aver 0.732  load imb.: force  3.2%  pme mesh/force 0.572
           Step           Time
       47495000    94990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30221e+04    1.22170e+05    8.23152e+04    7.42237e+03   -2.35286e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59210e+04    7.33239e+05    1.13571e+06   -7.81817e+04   -9.43002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28911e+04   -7.31904e+06    1.50437e+06   -5.81468e+06    1.03256e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10252e+02   -2.24578e+02    3.66097e+01    5.89919e-06


DD  step 47499999  vol min/aver 0.724  load imb.: force  5.0%  pme mesh/force 0.586
           Step           Time
       47500000    95000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.24786e+04    1.22571e+05    8.26500e+04    7.36288e+03   -2.34514e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56279e+04    7.34117e+05    1.13477e+06   -7.81558e+04   -9.42927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35687e+04   -7.31774e+06    1.49875e+06   -5.81899e+06    1.03274e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09093e+02   -2.24429e+02   -3.14665e+01    5.91237e-06


DD  step 47504999  vol min/aver 0.734  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       47505000    95010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39368e+04    1.23009e+05    8.26454e+04    7.35356e+03   -2.36132e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55819e+04    7.32430e+05    1.13362e+06   -7.81178e+04   -9.42351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31012e+04   -7.31356e+06    1.50402e+06   -5.80954e+06    1.03291e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10181e+02   -2.24212e+02   -3.73143e+01    5.91999e-06


DD  step 47509999  vol min/aver 0.728  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       47510000    95020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32311e+04    1.24351e+05    8.23213e+04    7.37420e+03   -2.34575e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55076e+04    7.32308e+05    1.13556e+06   -7.82535e+04   -9.43308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30363e+04   -7.32110e+06    1.50213e+06   -5.81896e+06    1.03309e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09791e+02   -2.24991e+02   -6.66580e-01    5.89223e-06


DD  step 47514999  vol min/aver 0.723  load imb.: force  3.1%  pme mesh/force 0.556
           Step           Time
       47515000    95030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32307e+04    1.22656e+05    8.26300e+04    7.36739e+03   -2.35017e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59314e+04    7.32880e+05    1.13657e+06   -7.82769e+04   -9.43019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28533e+04   -7.31785e+06    1.50104e+06   -5.81681e+06    1.03326e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09565e+02   -2.25125e+02    2.47010e+01    5.90033e-06


DD  step 47519999  vol min/aver 0.721  load imb.: force  3.2%  pme mesh/force 0.585
           Step           Time
       47520000    95040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40205e+04    1.24092e+05    8.21224e+04    7.18084e+03   -2.33964e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51805e+04    7.33136e+05    1.13495e+06   -7.81388e+04   -9.42814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30828e+04   -7.31591e+06    1.50197e+06   -5.81394e+06    1.03342e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09758e+02   -2.24332e+02   -8.42778e+00    5.86673e-06


DD  step 47524999  vol min/aver 0.737  load imb.: force  2.3%  pme mesh/force 0.548
           Step           Time
       47525000    95050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32919e+04    1.23493e+05    8.22503e+04    7.46438e+03   -2.35177e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58485e+04    7.32374e+05    1.13466e+06   -7.81461e+04   -9.43151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29781e+04   -7.32082e+06    1.50364e+06   -5.81718e+06    1.03360e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10103e+02   -2.24374e+02   -5.13251e+01    5.92018e-06


DD  step 47529999  vol min/aver 0.737  load imb.: force  3.0%  pme mesh/force 0.593
           Step           Time
       47530000    95060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28667e+04    1.22870e+05    8.23158e+04    7.41028e+03   -2.35172e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60195e+04    7.33254e+05    1.13783e+06   -7.82553e+04   -9.43355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26867e+04   -7.32006e+06    1.50271e+06   -5.81735e+06    1.03376e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09909e+02   -2.25001e+02    5.81605e+01    5.94822e-06


DD  step 47534999  vol min/aver 0.750  load imb.: force  3.1%  pme mesh/force 0.557
           Step           Time
       47535000    95070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36691e+04    1.23231e+05    8.23934e+04    7.52118e+03   -2.34545e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52991e+04    7.32499e+05    1.13338e+06   -7.81300e+04   -9.42618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28933e+04   -7.31688e+06    1.50126e+06   -5.81562e+06    1.03392e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09611e+02   -2.24282e+02   -6.55557e+01    5.87196e-06


DD  step 47539999  vol min/aver 0.733  load imb.: force  4.1%  pme mesh/force 0.572
           Step           Time
       47540000    95080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32107e+04    1.23768e+05    8.20923e+04    7.55513e+03   -2.34132e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54055e+04    7.32043e+05    1.13479e+06   -7.80367e+04   -9.42338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34357e+04   -7.31254e+06    1.50598e+06   -5.80655e+06    1.03409e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10585e+02   -2.23747e+02   -5.42934e+01    5.94029e-06

Writing checkpoint, step 47540950 at Tue Jan 17 12:02:32 2023



DD  step 47544999  vol min/aver 0.728  load imb.: force  3.4%  pme mesh/force 0.576
           Step           Time
       47545000    95090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34237e+04    1.22398e+05    8.21272e+04    7.56559e+03   -2.34203e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56879e+04    7.31789e+05    1.13718e+06   -7.81212e+04   -9.42777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27926e+04   -7.31635e+06    1.49945e+06   -5.81690e+06    1.03426e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09237e+02   -2.24231e+02   -2.06276e+00    5.89552e-06


DD  step 47549999  vol min/aver 0.730  load imb.: force  3.5%  pme mesh/force 0.555
           Step           Time
       47550000    95100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31915e+04    1.23847e+05    8.24449e+04    7.41270e+03   -2.30952e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56749e+04    7.32805e+05    1.13743e+06   -7.82169e+04   -9.43153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31707e+04   -7.31687e+06    1.50538e+06   -5.81148e+06    1.03444e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10462e+02   -2.24780e+02    4.19139e+01    5.90599e-06


DD  step 47554999  vol min/aver 0.734  load imb.: force  2.0%  pme mesh/force 0.570
           Step           Time
       47555000    95110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35881e+04    1.23331e+05    8.23491e+04    7.35303e+03   -2.34731e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55774e+04    7.32303e+05    1.13348e+06   -7.81944e+04   -9.42388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30782e+04   -7.31449e+06    1.50414e+06   -5.81035e+06    1.03461e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10205e+02   -2.24651e+02   -3.58585e+01    5.94731e-06


DD  step 47559999  vol min/aver 0.735  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       47560000    95120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34942e+04    1.22618e+05    8.22273e+04    7.56138e+03   -2.34092e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55253e+04    7.32247e+05    1.13536e+06   -7.81347e+04   -9.43018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27397e+04   -7.31996e+06    1.50048e+06   -5.81948e+06    1.03478e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09450e+02   -2.24309e+02   -6.84568e+01    5.89114e-06


DD  step 47564999  vol min/aver 0.742  load imb.: force  2.4%  pme mesh/force 0.558
           Step           Time
       47565000    95130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31932e+04    1.23345e+05    8.19664e+04    7.34475e+03   -2.33999e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56148e+04    7.33129e+05    1.13924e+06   -7.81780e+04   -9.43102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31988e+04   -7.31557e+06    1.50185e+06   -5.81372e+06    1.03495e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09733e+02   -2.24557e+02    5.03569e+01    5.90090e-06


DD  step 47569999  vol min/aver 0.736  load imb.: force  3.7%  pme mesh/force 0.574
           Step           Time
       47570000    95140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37821e+04    1.24307e+05    8.24561e+04    7.53274e+03   -2.36093e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51776e+04    7.33069e+05    1.13701e+06   -7.81385e+04   -9.43065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32352e+04   -7.31583e+06    1.50520e+06   -5.81063e+06    1.03511e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10423e+02   -2.24331e+02   -3.14426e+01    5.93398e-06


DD  step 47574999  vol min/aver 0.711  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       47575000    95150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33938e+04    1.23395e+05    8.21732e+04    7.58700e+03   -2.31508e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57014e+04    7.32866e+05    1.13814e+06   -7.81711e+04   -9.43282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29216e+04   -7.31797e+06    1.50373e+06   -5.81424e+06    1.03528e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10120e+02   -2.24517e+02    2.21187e+01    5.93449e-06


DD  step 47579999  vol min/aver 0.732  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       47580000    95160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30005e+04    1.23861e+05    8.19921e+04    7.21033e+03   -2.34987e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57397e+04    7.33105e+05    1.13955e+06   -7.83280e+04   -9.44310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29693e+04   -7.32750e+06    1.50102e+06   -5.82648e+06    1.03545e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09561e+02   -2.25418e+02    8.70586e+01    5.89432e-06


DD  step 47584999  vol min/aver 0.732  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       47585000    95170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36825e+04    1.24388e+05    8.19335e+04    7.39627e+03   -2.32555e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56967e+04    7.32874e+05    1.13447e+06   -7.82065e+04   -9.42275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28380e+04   -7.31094e+06    1.50439e+06   -5.80655e+06    1.03561e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10256e+02   -2.24720e+02    1.10043e+01    6.00386e-06


DD  step 47589999  vol min/aver 0.730  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       47590000    95180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38163e+04    1.23290e+05    8.24104e+04    7.22188e+03   -2.35120e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55910e+04    7.33338e+05    1.13663e+06   -7.82422e+04   -9.43075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28912e+04   -7.31732e+06    1.50079e+06   -5.81653e+06    1.03579e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09514e+02   -2.24925e+02    6.24059e+00    5.87091e-06


DD  step 47594999  vol min/aver 0.739  load imb.: force  3.8%  pme mesh/force 0.576
           Step           Time
       47595000    95190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31095e+04    1.23586e+05    8.19984e+04    7.33953e+03   -2.38934e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53703e+04    7.31936e+05    1.13946e+06   -7.81483e+04   -9.43186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33569e+04   -7.31775e+06    1.49981e+06   -5.81794e+06    1.03595e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09313e+02   -2.24387e+02    3.53055e+01    5.92256e-06


DD  step 47599999  vol min/aver 0.722  load imb.: force  3.8%  pme mesh/force 0.558
           Step           Time
       47600000    95200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34816e+04    1.23253e+05    8.21637e+04    7.79886e+03   -2.35655e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57985e+04    7.33284e+05    1.13854e+06   -7.83115e+04   -9.43589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27897e+04   -7.32066e+06    1.50381e+06   -5.81685e+06    1.03612e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10138e+02   -2.25323e+02    5.00871e+01    5.88148e-06


DD  step 47604999  vol min/aver 0.731  load imb.: force  2.4%  pme mesh/force 0.552
           Step           Time
       47605000    95210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34702e+04    1.24129e+05    8.28570e+04    7.36397e+03   -2.35048e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58954e+04    7.33912e+05    1.13185e+06   -7.81828e+04   -9.42444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29518e+04   -7.31370e+06    1.50756e+06   -5.80614e+06    1.03629e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10910e+02   -2.24585e+02   -2.13506e+01    5.90143e-06


DD  step 47609999  vol min/aver 0.738  load imb.: force  2.9%  pme mesh/force 0.557
           Step           Time
       47610000    95220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36481e+04    1.22895e+05    8.19954e+04    7.23888e+03   -2.33378e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57953e+04    7.34304e+05    1.13609e+06   -7.81913e+04   -9.43452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30680e+04   -7.32101e+06    1.50304e+06   -5.81797e+06    1.03647e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09979e+02   -2.24633e+02   -2.57830e+01    5.97054e-06


DD  step 47614999  vol min/aver 0.732  load imb.: force  3.2%  pme mesh/force 0.604
           Step           Time
       47615000    95230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30642e+04    1.23601e+05    8.26161e+04    7.39317e+03   -2.34978e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56047e+04    7.32508e+05    1.13833e+06   -7.81771e+04   -9.43559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30363e+04   -7.32111e+06    1.50221e+06   -5.81890e+06    1.03663e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09807e+02   -2.24552e+02    3.75267e+01    5.91116e-06


DD  step 47619999  vol min/aver 0.732  load imb.: force  2.8%  pme mesh/force 0.547
           Step           Time
       47620000    95240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36782e+04    1.23348e+05    8.23800e+04    7.63788e+03   -2.31820e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58421e+04    7.33463e+05    1.13353e+06   -7.82283e+04   -9.42422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33110e+04   -7.31244e+06    1.50456e+06   -5.80788e+06    1.03680e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10291e+02   -2.24846e+02   -3.11542e+00    5.91414e-06


DD  step 47624999  vol min/aver 0.729  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       47625000    95250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39441e+04    1.22514e+05    8.25618e+04    7.03035e+03   -2.35170e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58548e+04    7.33081e+05    1.13393e+06   -7.82308e+04   -9.42666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31715e+04   -7.31631e+06    1.50232e+06   -5.81400e+06    1.03695e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09830e+02   -2.24860e+02    6.18321e+00    5.90944e-06


DD  step 47629999  vol min/aver 0.725  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       47630000    95260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33738e+04    1.22933e+05    8.23282e+04    7.53673e+03   -2.35971e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57424e+04    7.33573e+05    1.13555e+06   -7.81630e+04   -9.42882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34798e+04   -7.31606e+06    1.50164e+06   -5.81443e+06    1.03713e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09689e+02   -2.24471e+02   -1.10388e+01    5.82606e-06


DD  step 47634999  vol min/aver 0.730  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       47635000    95270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37707e+04    1.23134e+05    8.24543e+04    7.32606e+03   -2.36859e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56900e+04    7.32915e+05    1.13392e+06   -7.81821e+04   -9.42872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31714e+04   -7.31821e+06    1.50004e+06   -5.81817e+06    1.03730e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09359e+02   -2.24581e+02   -5.19337e+01    5.97559e-06


DD  step 47639999  vol min/aver 0.741  load imb.: force  3.7%  pme mesh/force 0.590
           Step           Time
       47640000    95280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33616e+04    1.23251e+05    8.24664e+04    7.37834e+03   -2.34496e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55633e+04    7.32624e+05    1.13253e+06   -7.81874e+04   -9.42487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31046e+04   -7.31623e+06    1.50246e+06   -5.81376e+06    1.03746e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09859e+02   -2.24611e+02   -6.82093e+01    5.87750e-06


DD  step 47644999  vol min/aver 0.706  load imb.: force  2.5%  pme mesh/force 0.575
           Step           Time
       47645000    95290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31686e+04    1.22975e+05    8.22444e+04    7.30049e+03   -2.32401e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58381e+04    7.33256e+05    1.13476e+06   -7.80914e+04   -9.42459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33016e+04   -7.31308e+06    1.50451e+06   -5.80858e+06    1.03763e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10281e+02   -2.24061e+02   -2.63900e+01    5.93085e-06


DD  step 47649999  vol min/aver 0.714  load imb.: force  3.7%  pme mesh/force 0.563
           Step           Time
       47650000    95300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34934e+04    1.22565e+05    8.23109e+04    7.42960e+03   -2.31503e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56775e+04    7.32617e+05    1.13759e+06   -7.81856e+04   -9.43653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31944e+04   -7.32299e+06    1.50065e+06   -5.82234e+06    1.03780e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09485e+02   -2.24601e+02   -4.83927e+01    5.92643e-06


DD  step 47654999  vol min/aver 0.736  load imb.: force  2.8%  pme mesh/force 0.563
           Step           Time
       47655000    95310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34719e+04    1.22827e+05    8.18555e+04    7.48207e+03   -2.31513e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60205e+04    7.33372e+05    1.13684e+06   -7.81274e+04   -9.42694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29692e+04   -7.31338e+06    1.50610e+06   -5.80727e+06    1.03797e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10610e+02   -2.24267e+02    3.53136e+01    5.91662e-06


DD  step 47659999  vol min/aver 0.713  load imb.: force  3.2%  pme mesh/force 0.571
           Step           Time
       47660000    95320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31634e+04    1.23148e+05    8.28033e+04    7.59424e+03   -2.35737e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60850e+04    7.33768e+05    1.13753e+06   -7.81798e+04   -9.42689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32982e+04   -7.31125e+06    1.50397e+06   -5.80728e+06    1.03814e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10170e+02   -2.24567e+02    6.03960e+01    5.91117e-06


DD  step 47664999  vol min/aver 0.722  load imb.: force  3.9%  pme mesh/force 0.569
           Step           Time
       47665000    95330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30851e+04    1.23825e+05    8.28503e+04    7.60128e+03   -2.34080e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58721e+04    7.32840e+05    1.13860e+06   -7.82071e+04   -9.43253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29586e+04   -7.31651e+06    1.50833e+06   -5.80819e+06    1.03830e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11069e+02   -2.24724e+02    6.51726e+01    5.94347e-06


DD  step 47669999  vol min/aver 0.716  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       47670000    95340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27173e+04    1.22899e+05    8.21680e+04    7.26381e+03   -2.35130e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58953e+04    7.33682e+05    1.14204e+06   -7.82459e+04   -9.43602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29668e+04   -7.31815e+06    1.50306e+06   -5.81509e+06    1.03848e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09982e+02   -2.24947e+02    8.95511e+01    5.90981e-06


DD  step 47674999  vol min/aver 0.725  load imb.: force  2.8%  pme mesh/force 0.550
           Step           Time
       47675000    95350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36344e+04    1.23441e+05    8.23001e+04    7.44682e+03   -2.37153e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55897e+04    7.32361e+05    1.13085e+06   -7.82227e+04   -9.42730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27516e+04   -7.32086e+06    1.50690e+06   -5.81396e+06    1.03864e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10775e+02   -2.24813e+02   -5.87351e+01    5.95254e-06

Writing checkpoint, step 47676200 at Tue Jan 17 12:17:32 2023



DD  step 47679999  vol min/aver 0.733  load imb.: force  3.3%  pme mesh/force 0.578
           Step           Time
       47680000    95360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35641e+04    1.22940e+05    8.18182e+04    7.48407e+03   -2.36133e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56351e+04    7.33611e+05    1.13198e+06   -7.82016e+04   -9.42929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32371e+04   -7.32083e+06    1.50216e+06   -5.81866e+06    1.03881e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09797e+02   -2.24692e+02   -7.37278e+01    5.93603e-06


DD  step 47684999  vol min/aver 0.713  load imb.: force  2.5%  pme mesh/force 0.555
           Step           Time
       47685000    95370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35363e+04    1.23424e+05    8.19528e+04    7.29552e+03   -2.33665e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54168e+04    7.32572e+05    1.13385e+06   -7.82452e+04   -9.42612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30249e+04   -7.31665e+06    1.49960e+06   -5.81705e+06    1.03898e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09270e+02   -2.24943e+02   -1.62001e+01    5.95318e-06


DD  step 47689999  vol min/aver 0.720  load imb.: force  3.2%  pme mesh/force 0.557
           Step           Time
       47690000    95380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36378e+04    1.24389e+05    8.20913e+04    7.38833e+03   -2.35988e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57887e+04    7.31986e+05    1.13649e+06   -7.82053e+04   -9.42547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30276e+04   -7.31247e+06    1.50924e+06   -5.80323e+06    1.03914e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11258e+02   -2.24714e+02    1.41867e+01    5.97714e-06


DD  step 47694999  vol min/aver 0.706  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       47695000    95390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34261e+04    1.23007e+05    8.21346e+04    7.56715e+03   -2.35712e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54200e+04    7.34250e+05    1.14285e+06   -7.82232e+04   -9.43631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26944e+04   -7.31675e+06    1.50653e+06   -5.81022e+06    1.03931e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10698e+02   -2.24816e+02    1.00715e+02    5.95348e-06


DD  step 47699999  vol min/aver 0.713  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       47700000    95400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35667e+04    1.23206e+05    8.23981e+04    7.35496e+03   -2.33468e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53412e+04    7.33064e+05    1.13126e+06   -7.82189e+04   -9.42291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28925e+04   -7.31540e+06    1.50464e+06   -5.81075e+06    1.03947e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10309e+02   -2.24792e+02   -2.87063e+01    5.89786e-06


DD  step 47704999  vol min/aver 0.746  load imb.: force  3.4%  pme mesh/force 0.571
           Step           Time
       47705000    95410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36383e+04    1.23121e+05    8.17341e+04    7.44443e+03   -2.33181e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55730e+04    7.33277e+05    1.14053e+06   -7.82017e+04   -9.43902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28200e+04   -7.32241e+06    1.50477e+06   -5.81764e+06    1.03964e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10336e+02   -2.24693e+02    2.82179e+01    5.96827e-06


DD  step 47709999  vol min/aver 0.731  load imb.: force  3.2%  pme mesh/force 0.566
           Step           Time
       47710000    95420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36728e+04    1.23506e+05    8.21505e+04    7.43144e+03   -2.33583e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56726e+04    7.32389e+05    1.13807e+06   -7.82429e+04   -9.43168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29910e+04   -7.31740e+06    1.50632e+06   -5.81108e+06    1.03981e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10655e+02   -2.24929e+02    2.34730e+01    5.97023e-06


DD  step 47714999  vol min/aver 0.732  load imb.: force  3.2%  pme mesh/force 0.554
           Step           Time
       47715000    95430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36137e+04    1.24338e+05    8.20213e+04    7.28546e+03   -2.37278e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56461e+04    7.33175e+05    1.13645e+06   -7.81827e+04   -9.42787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30772e+04   -7.31417e+06    1.50331e+06   -5.81086e+06    1.03999e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10034e+02   -2.24584e+02    1.68997e+01    5.96231e-06


DD  step 47719999  vol min/aver 0.707  load imb.: force  2.4%  pme mesh/force 0.554
           Step           Time
       47720000    95440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33470e+04    1.22972e+05    8.21568e+04    7.14289e+03   -2.31613e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55964e+04    7.32404e+05    1.13690e+06   -7.82481e+04   -9.43344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30318e+04   -7.32130e+06    1.50062e+06   -5.82068e+06    1.04016e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09480e+02   -2.24959e+02    3.76661e+01    5.92379e-06


DD  step 47724999  vol min/aver 0.730  load imb.: force  3.8%  pme mesh/force 0.558
           Step           Time
       47725000    95450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31826e+04    1.23430e+05    8.23708e+04    7.25991e+03   -2.35099e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55650e+04    7.32422e+05    1.13874e+06   -7.82195e+04   -9.43587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26898e+04   -7.32194e+06    1.49890e+06   -5.82304e+06    1.04032e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09125e+02   -2.24795e+02    1.33647e+01    5.95571e-06


DD  step 47729999  vol min/aver 0.734  load imb.: force  3.2%  pme mesh/force 0.583
           Step           Time
       47730000    95460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32805e+04    1.22598e+05    8.23638e+04    7.32497e+03   -2.34291e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55969e+04    7.33839e+05    1.13586e+06   -7.82641e+04   -9.43417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30888e+04   -7.32192e+06    1.50198e+06   -5.81993e+06    1.04049e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09760e+02   -2.25051e+02    1.21489e+01    6.02793e-06


DD  step 47734999  vol min/aver 0.728  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       47735000    95470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35663e+04    1.22387e+05    8.26261e+04    7.40233e+03   -2.33491e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55178e+04    7.33706e+05    1.13762e+06   -7.81888e+04   -9.43345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30292e+04   -7.31914e+06    1.50524e+06   -5.81390e+06    1.04066e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10433e+02   -2.24619e+02    7.87289e+00    5.91859e-06


DD  step 47739999  vol min/aver 0.728  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       47740000    95480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34474e+04    1.23917e+05    8.24063e+04    7.33381e+03   -2.32122e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58218e+04    7.32875e+05    1.13803e+06   -7.82359e+04   -9.43068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24675e+04   -7.31583e+06    1.50824e+06   -5.80759e+06    1.04082e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11052e+02   -2.24889e+02    5.99925e+01    5.91472e-06


DD  step 47744999  vol min/aver 0.723  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       47745000    95490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35509e+04    1.23247e+05    8.21715e+04    7.70649e+03   -2.34086e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59150e+04    7.33762e+05    1.14165e+06   -7.80991e+04   -9.43258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30909e+04   -7.31298e+06    1.50649e+06   -5.80649e+06    1.04099e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10690e+02   -2.24104e+02    9.79103e+01    6.01959e-06


DD  step 47749999  vol min/aver 0.735  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       47750000    95500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36946e+04    1.23044e+05    8.24997e+04    7.23694e+03   -2.34975e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56311e+04    7.33679e+05    1.13519e+06   -7.82567e+04   -9.42970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29842e+04   -7.31749e+06    1.50714e+06   -5.81036e+06    1.04115e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10823e+02   -2.25009e+02   -2.77909e+01    5.99549e-06


DD  step 47754999  vol min/aver 0.724  load imb.: force  2.9%  pme mesh/force 0.551
           Step           Time
       47755000    95510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34234e+04    1.22142e+05    8.17547e+04    7.41064e+03   -2.33891e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56144e+04    7.33392e+05    1.13584e+06   -7.81386e+04   -9.43018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29000e+04   -7.31923e+06    1.50381e+06   -5.81542e+06    1.04133e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10137e+02   -2.24331e+02   -3.68543e+01    5.99337e-06


DD  step 47759999  vol min/aver 0.732  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       47760000    95520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35249e+04    1.23281e+05    8.21796e+04    7.54160e+03   -2.35752e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52898e+04    7.32669e+05    1.13126e+06   -7.81318e+04   -9.42872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26354e+04   -7.32205e+06    1.50599e+06   -5.81605e+06    1.04149e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10587e+02   -2.24292e+02   -9.34856e+01    5.98884e-06


DD  step 47764999  vol min/aver 0.730  load imb.: force  4.5%  pme mesh/force 0.580
           Step           Time
       47765000    95530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28754e+04    1.23228e+05    8.25185e+04    7.46966e+03   -2.32963e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56399e+04    7.32716e+05    1.13672e+06   -7.82190e+04   -9.43396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30592e+04   -7.32125e+06    1.50375e+06   -5.81749e+06    1.04166e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10126e+02   -2.24792e+02    2.33860e+01    5.96094e-06


DD  step 47769999  vol min/aver 0.710  load imb.: force  3.5%  pme mesh/force 0.582
           Step           Time
       47770000    95540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36410e+04    1.23411e+05    8.20555e+04    7.35282e+03   -2.29021e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54948e+04    7.33389e+05    1.13965e+06   -7.82102e+04   -9.43798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31322e+04   -7.32096e+06    1.50134e+06   -5.81963e+06    1.04183e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09627e+02   -2.24742e+02    4.01893e+01    5.93091e-06


DD  step 47774999  vol min/aver 0.750  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       47775000    95550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37866e+04    1.23520e+05    8.23710e+04    7.51538e+03   -2.35650e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57863e+04    7.34413e+05    1.13193e+06   -7.81485e+04   -9.42724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28456e+04   -7.31678e+06    1.50509e+06   -5.81170e+06    1.04201e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10401e+02   -2.24388e+02   -6.36394e+01    5.96752e-06


DD  step 47779999  vol min/aver 0.728  load imb.: force  3.7%  pme mesh/force 0.571
           Step           Time
       47780000    95560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32764e+04    1.23534e+05    8.22145e+04    7.25958e+03   -2.33357e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59796e+04    7.33048e+05    1.13526e+06   -7.82474e+04   -9.42465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32838e+04   -7.31237e+06    1.50217e+06   -5.81021e+06    1.04217e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09798e+02   -2.24955e+02    3.04493e+01    5.98345e-06


DD  step 47784999  vol min/aver 0.726  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       47785000    95570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36279e+04    1.23750e+05    8.20012e+04    7.52088e+03   -2.36484e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57425e+04    7.33242e+05    1.13560e+06   -7.80872e+04   -9.42472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31393e+04   -7.31183e+06    1.50419e+06   -5.80764e+06    1.04234e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10216e+02   -2.24036e+02   -1.10309e+01    5.93841e-06


DD  step 47789999  vol min/aver 0.724  load imb.: force  3.9%  pme mesh/force 0.592
           Step           Time
       47790000    95580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32801e+04    1.22937e+05    8.23829e+04    7.44825e+03   -2.38494e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54956e+04    7.32681e+05    1.13399e+06   -7.80797e+04   -9.42703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29281e+04   -7.31781e+06    1.50191e+06   -5.81590e+06    1.04250e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09746e+02   -2.23993e+02   -6.34093e+01    5.96627e-06


DD  step 47794999  vol min/aver 0.713  load imb.: force  3.8%  pme mesh/force 0.598
           Step           Time
       47795000    95590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33733e+04    1.22827e+05    8.22186e+04    7.31226e+03   -2.33225e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56529e+04    7.34608e+05    1.13221e+06   -7.82577e+04   -9.42680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30811e+04   -7.31709e+06    1.50399e+06   -5.81310e+06    1.04266e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10174e+02   -2.25014e+02   -2.01264e+01    5.98244e-06


DD  step 47799999  vol min/aver 0.730  load imb.: force  3.1%  pme mesh/force 0.552
           Step           Time
       47800000    95600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29617e+04    1.22793e+05    8.24605e+04    7.53676e+03   -2.33718e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56918e+04    7.34916e+05    1.13814e+06   -7.82152e+04   -9.43525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29563e+04   -7.31938e+06    1.50815e+06   -5.81123e+06    1.04283e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11032e+02   -2.24770e+02    3.50128e+01    6.02565e-06


DD  step 47804999  vol min/aver 0.714  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       47805000    95610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34022e+04    1.22846e+05    8.21272e+04    7.42390e+03   -2.34812e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56489e+04    7.34365e+05    1.13453e+06   -7.81593e+04   -9.42921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28257e+04   -7.31768e+06    1.50194e+06   -5.81574e+06    1.04300e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09750e+02   -2.24450e+02    6.95859e+00    5.87343e-06


DD  step 47809999  vol min/aver 0.725  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       47810000    95620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36054e+04    1.23294e+05    8.24878e+04    7.64663e+03   -2.35699e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57581e+04    7.33937e+05    1.13471e+06   -7.82002e+04   -9.43118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34971e+04   -7.31801e+06    1.50440e+06   -5.81361e+06    1.04317e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10259e+02   -2.24685e+02    5.64001e+00    5.95234e-06

Writing checkpoint, step 47811700 at Tue Jan 17 12:32:32 2023



DD  step 47814999  vol min/aver 0.708  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       47815000    95630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.25662e+04    1.23720e+05    8.27309e+04    7.47339e+03   -2.36198e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58999e+04    7.34688e+05    1.13515e+06   -7.81460e+04   -9.42972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29924e+04   -7.31626e+06    1.50054e+06   -5.81572e+06    1.04333e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09463e+02   -2.24373e+02    2.90361e+01    5.93382e-06


DD  step 47819999  vol min/aver 0.713  load imb.: force  3.3%  pme mesh/force 0.570
           Step           Time
       47820000    95640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42156e+04    1.22764e+05    8.24376e+04    7.42541e+03   -2.33800e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52061e+04    7.33340e+05    1.13235e+06   -7.81492e+04   -9.42840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28689e+04   -7.31932e+06    1.50276e+06   -5.81656e+06    1.04350e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09921e+02   -2.24392e+02   -9.04256e+01    6.00210e-06


DD  step 47824999  vol min/aver 0.703  load imb.: force  3.1%  pme mesh/force 0.548
           Step           Time
       47825000    95650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30930e+04    1.24083e+05    8.19526e+04    7.47000e+03   -2.37226e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55520e+04    7.32862e+05    1.13629e+06   -7.82779e+04   -9.42817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31156e+04   -7.31575e+06    1.50016e+06   -5.81559e+06    1.04367e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09385e+02   -2.25130e+02   -2.59290e+00    5.95887e-06


DD  step 47829999  vol min/aver 0.735  load imb.: force  3.3%  pme mesh/force 0.557
           Step           Time
       47830000    95660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34669e+04    1.22715e+05    8.23326e+04    7.49241e+03   -2.36803e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56896e+04    7.33662e+05    1.13554e+06   -7.82716e+04   -9.43069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29845e+04   -7.31875e+06    1.50344e+06   -5.81532e+06    1.04384e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10060e+02   -2.25095e+02    1.52292e+01    6.02152e-06


DD  step 47834999  vol min/aver 0.718  load imb.: force  3.6%  pme mesh/force 0.560
           Step           Time
       47835000    95670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34307e+04    1.22632e+05    8.22078e+04    7.32732e+03   -2.34364e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55490e+04    7.32789e+05    1.13475e+06   -7.80993e+04   -9.42696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27836e+04   -7.31703e+06    1.50209e+06   -5.81494e+06    1.04400e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09781e+02   -2.24106e+02   -3.55028e+01    5.93945e-06


DD  step 47839999  vol min/aver 0.727  load imb.: force  4.2%  pme mesh/force 0.582
           Step           Time
       47840000    95680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32330e+04    1.23445e+05    8.22195e+04    7.48126e+03   -2.33252e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55393e+04    7.32268e+05    1.13380e+06   -7.82146e+04   -9.42966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26610e+04   -7.32055e+06    1.49701e+06   -5.82354e+06    1.04419e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08734e+02   -2.24767e+02   -2.43566e+01    5.97300e-06


DD  step 47844999  vol min/aver 0.716  load imb.: force  3.6%  pme mesh/force 0.557
           Step           Time
       47845000    95690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29135e+04    1.23572e+05    8.25670e+04    7.39815e+03   -2.31859e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56595e+04    7.34071e+05    1.14122e+06   -7.82396e+04   -9.43667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33166e+04   -7.31737e+06    1.50508e+06   -5.81230e+06    1.04435e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10398e+02   -2.24911e+02    6.05710e+01    5.97872e-06


DD  step 47849999  vol min/aver 0.721  load imb.: force  2.6%  pme mesh/force 0.564
           Step           Time
       47850000    95700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31542e+04    1.24045e+05    8.25473e+04    7.31169e+03   -2.34410e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55971e+04    7.34116e+05    1.13272e+06   -7.81173e+04   -9.42488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32040e+04   -7.31375e+06    1.50442e+06   -5.80932e+06    1.04453e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10264e+02   -2.24209e+02   -8.27682e+00    5.94195e-06


DD  step 47854999  vol min/aver 0.717  load imb.: force  3.6%  pme mesh/force 0.569
           Step           Time
       47855000    95710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37734e+04    1.23365e+05    8.20345e+04    7.28870e+03   -2.31919e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52704e+04    7.34422e+05    1.13777e+06   -7.82777e+04   -9.43374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31491e+04   -7.31813e+06    1.50414e+06   -5.81400e+06    1.04469e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10205e+02   -2.25129e+02   -9.83098e+00    6.01977e-06


DD  step 47859999  vol min/aver 0.722  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       47860000    95720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32632e+04    1.22751e+05    8.22589e+04    7.16247e+03   -2.33784e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54217e+04    7.33952e+05    1.14179e+06   -7.82460e+04   -9.43919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28720e+04   -7.32134e+06    1.49990e+06   -5.82144e+06    1.04486e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09330e+02   -2.24947e+02    3.82954e+01    5.99645e-06


DD  step 47864999  vol min/aver 0.717  load imb.: force  2.5%  pme mesh/force 0.564
           Step           Time
       47865000    95730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35661e+04    1.22663e+05    8.24062e+04    7.33971e+03   -2.34759e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55863e+04    7.33463e+05    1.13630e+06   -7.81769e+04   -9.43393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33858e+04   -7.32087e+06    1.50380e+06   -5.81707e+06    1.04502e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10135e+02   -2.24550e+02   -1.29261e+01    6.00822e-06


DD  step 47869999  vol min/aver 0.713  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       47870000    95740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32385e+04    1.23452e+05    8.24265e+04    7.41092e+03   -2.33048e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55088e+04    7.33294e+05    1.13721e+06   -7.82296e+04   -9.43486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30326e+04   -7.32083e+06    1.50281e+06   -5.81801e+06    1.04520e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09931e+02   -2.24853e+02    4.36885e+01    5.99776e-06


DD  step 47874999  vol min/aver 0.717  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       47875000    95750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36982e+04    1.23581e+05    8.24218e+04    7.40770e+03   -2.35486e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54162e+04    7.32794e+05    1.13386e+06   -7.83060e+04   -9.42714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28783e+04   -7.31694e+06    1.50778e+06   -5.80916e+06    1.04536e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10955e+02   -2.25292e+02   -3.69104e+01    5.96833e-06


DD  step 47879999  vol min/aver 0.718  load imb.: force  2.5%  pme mesh/force 0.544
           Step           Time
       47880000    95760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36432e+04    1.23245e+05    8.22393e+04    7.37316e+03   -2.33019e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56234e+04    7.33534e+05    1.14209e+06   -7.82395e+04   -9.43511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28255e+04   -7.31608e+06    1.50130e+06   -5.81477e+06    1.04553e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09620e+02   -2.24910e+02    4.84305e+01    5.99454e-06


DD  step 47884999  vol min/aver 0.710  load imb.: force  3.6%  pme mesh/force 0.568
           Step           Time
       47885000    95770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30154e+04    1.22189e+05    8.22421e+04    7.50452e+03   -2.34960e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56048e+04    7.33793e+05    1.13527e+06   -7.82033e+04   -9.43146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25336e+04   -7.32101e+06    1.50110e+06   -5.81991e+06    1.04569e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09578e+02   -2.24702e+02    8.21411e+00    5.93056e-06


DD  step 47889999  vol min/aver 0.727  load imb.: force  2.8%  pme mesh/force 0.550
           Step           Time
       47890000    95780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31865e+04    1.23313e+05    8.16031e+04    7.29712e+03   -2.34898e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56404e+04    7.32915e+05    1.13221e+06   -7.82087e+04   -9.42507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32081e+04   -7.31740e+06    1.50208e+06   -5.81532e+06    1.04587e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09780e+02   -2.24733e+02   -1.49787e+01    5.99860e-06


DD  step 47894999  vol min/aver 0.727  load imb.: force  2.9%  pme mesh/force 0.550
           Step           Time
       47895000    95790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33616e+04    1.22761e+05    8.20855e+04    7.43612e+03   -2.35696e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53846e+04    7.33788e+05    1.13763e+06   -7.81518e+04   -9.43504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32220e+04   -7.32110e+06    1.50085e+06   -5.82026e+06    1.04604e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09526e+02   -2.24406e+02   -7.47336e+00    5.91969e-06


DD  step 47899999  vol min/aver 0.703  load imb.: force  2.4%  pme mesh/force 0.564
           Step           Time
       47900000    95800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37635e+04    1.24296e+05    8.25340e+04    7.22437e+03   -2.34451e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57052e+04    7.33993e+05    1.12941e+06   -7.81866e+04   -9.42067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33460e+04   -7.31203e+06    1.50790e+06   -5.80413e+06    1.04620e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10981e+02   -2.24607e+02   -4.23983e+01    5.98891e-06


DD  step 47904999  vol min/aver 0.711  load imb.: force  2.2%  pme mesh/force 0.547
           Step           Time
       47905000    95810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36674e+04    1.23084e+05    8.20560e+04    7.54446e+03   -2.31052e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57989e+04    7.33285e+05    1.13840e+06   -7.80942e+04   -9.43270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32371e+04   -7.31683e+06    1.50521e+06   -5.81162e+06    1.04637e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10426e+02   -2.24076e+02    2.08118e+01    5.98107e-06


DD  step 47909999  vol min/aver 0.717  load imb.: force  3.7%  pme mesh/force 0.568
           Step           Time
       47910000    95820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41814e+04    1.24256e+05    8.20150e+04    7.32791e+03   -2.32659e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53372e+04    7.32501e+05    1.13652e+06   -7.82307e+04   -9.43339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28566e+04   -7.31989e+06    1.50442e+06   -5.81546e+06    1.04655e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10264e+02   -2.24859e+02   -9.23137e+00    6.01572e-06


DD  step 47914999  vol min/aver 0.720  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       47915000    95830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32452e+04    1.23268e+05    8.20058e+04    7.32317e+03   -2.31867e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58382e+04    7.32968e+05    1.13791e+06   -7.83632e+04   -9.43364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28277e+04   -7.31980e+06    1.50714e+06   -5.81267e+06    1.04670e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10823e+02   -2.25621e+02    6.77024e+01    5.97993e-06


DD  step 47919999  vol min/aver 0.685  load imb.: force  3.6%  pme mesh/force 0.566
           Step           Time
       47920000    95840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35523e+04    1.23575e+05    8.17708e+04    7.34803e+03   -2.34230e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55908e+04    7.33207e+05    1.13428e+06   -7.80606e+04   -9.42685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30627e+04   -7.31595e+06    1.50370e+06   -5.81225e+06    1.04688e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10114e+02   -2.23884e+02   -1.44385e+01    6.00419e-06


DD  step 47924999  vol min/aver 0.712  load imb.: force  4.2%  pme mesh/force 0.571
           Step           Time
       47925000    95850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29458e+04    1.23463e+05    8.21071e+04    7.59171e+03   -2.32843e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58943e+04    7.34479e+05    1.13919e+06   -7.82158e+04   -9.43339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26887e+04   -7.31652e+06    1.50765e+06   -5.80888e+06    1.04705e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10929e+02   -2.24774e+02    5.52831e+01    5.92283e-06


DD  step 47929999  vol min/aver 0.715  load imb.: force  1.9%  pme mesh/force 0.555
           Step           Time
       47930000    95860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33589e+04    1.23304e+05    8.20675e+04    7.21648e+03   -2.31852e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57949e+04    7.33947e+05    1.13235e+06   -7.81323e+04   -9.42751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29248e+04   -7.31786e+06    1.50345e+06   -5.81440e+06    1.04722e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10064e+02   -2.24295e+02   -3.79854e+01    5.95532e-06


DD  step 47934999  vol min/aver 0.715  load imb.: force  3.4%  pme mesh/force 0.575
           Step           Time
       47935000    95870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34973e+04    1.24022e+05    8.20876e+04    7.61619e+03   -2.34794e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56209e+04    7.31874e+05    1.13513e+06   -7.82700e+04   -9.42841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30436e+04   -7.31727e+06    1.50447e+06   -5.81280e+06    1.04739e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10273e+02   -2.25085e+02    2.70768e+01    5.96191e-06


DD  step 47939999  vol min/aver 0.715  load imb.: force  3.1%  pme mesh/force 0.558
           Step           Time
       47940000    95880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37524e+04    1.23358e+05    8.19974e+04    7.35364e+03   -2.32155e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56310e+04    7.31698e+05    1.13830e+06   -7.82169e+04   -9.43118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29118e+04   -7.31761e+06    1.50464e+06   -5.81297e+06    1.04755e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10308e+02   -2.24780e+02    4.59276e+01    5.92178e-06


DD  step 47944999  vol min/aver 0.703  load imb.: force  2.4%  pme mesh/force 0.550
           Step           Time
       47945000    95890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33978e+04    1.23559e+05    8.20919e+04    7.51386e+03   -2.33953e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57601e+04    7.33187e+05    1.13080e+06   -7.82966e+04   -9.42408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27882e+04   -7.31667e+06    1.50145e+06   -5.81522e+06    1.04773e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09650e+02   -2.25238e+02   -2.64429e+01    5.96590e-06

Writing checkpoint, step 47947500 at Tue Jan 17 12:47:32 2023



DD  step 47949999  vol min/aver 0.723  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       47950000    95900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34866e+04    1.22788e+05    8.20684e+04    7.12645e+03   -2.36405e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57237e+04    7.33405e+05    1.13449e+06   -7.82020e+04   -9.42364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27869e+04   -7.31362e+06    1.50426e+06   -5.80936e+06    1.04789e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10229e+02   -2.24695e+02    3.36591e+01    5.98429e-06


DD  step 47954999  vol min/aver 0.728  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       47955000    95910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35485e+04    1.23523e+05    8.18407e+04    7.43628e+03   -2.33116e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57336e+04    7.31890e+05    1.13534e+06   -7.82583e+04   -9.43126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33950e+04   -7.32012e+06    1.50258e+06   -5.81754e+06    1.04807e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09883e+02   -2.25018e+02   -2.31992e+00    5.93103e-06


DD  step 47959999  vol min/aver 0.701  load imb.: force  2.9%  pme mesh/force 0.577
           Step           Time
       47960000    95920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38447e+04    1.23670e+05    8.20403e+04    7.17849e+03   -2.35901e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59159e+04    7.33578e+05    1.13509e+06   -7.81313e+04   -9.42507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31671e+04   -7.31230e+06    1.50650e+06   -5.80580e+06    1.04823e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10691e+02   -2.24289e+02    2.68596e+01    5.97148e-06


DD  step 47964999  vol min/aver 0.727  load imb.: force  3.2%  pme mesh/force 0.566
           Step           Time
       47965000    95930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26835e+04    1.23615e+05    8.18735e+04    7.29994e+03   -2.33683e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58239e+04    7.32595e+05    1.13797e+06   -7.81906e+04   -9.43169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33105e+04   -7.31809e+06    1.50284e+06   -5.81524e+06    1.04840e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09937e+02   -2.24629e+02    4.62684e+01    6.05075e-06


DD  step 47969999  vol min/aver 0.717  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       47970000    95940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35119e+04    1.24593e+05    8.19354e+04    7.49318e+03   -2.32982e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56970e+04    7.32280e+05    1.14042e+06   -7.82917e+04   -9.43586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27963e+04   -7.31873e+06    1.50359e+06   -5.81514e+06    1.04857e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10091e+02   -2.25210e+02    4.50740e+01    5.94921e-06


DD  step 47974999  vol min/aver 0.726  load imb.: force  2.7%  pme mesh/force 0.548
           Step           Time
       47975000    95950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29354e+04    1.22931e+05    8.21792e+04    7.38945e+03   -2.33964e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59511e+04    7.33134e+05    1.13206e+06   -7.81664e+04   -9.43015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29597e+04   -7.32217e+06    1.50120e+06   -5.82098e+06    1.04873e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09598e+02   -2.24490e+02   -3.94142e+01    5.95548e-06


DD  step 47979999  vol min/aver 0.707  load imb.: force  3.1%  pme mesh/force 0.574
           Step           Time
       47980000    95960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32093e+04    1.22718e+05    8.20401e+04    7.38473e+03   -2.34301e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55526e+04    7.34475e+05    1.13356e+06   -7.82059e+04   -9.43069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29418e+04   -7.32044e+06    1.50175e+06   -5.81869e+06    1.04889e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09712e+02   -2.24717e+02   -3.63348e+01    5.95607e-06


DD  step 47984999  vol min/aver 0.713  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       47985000    95970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27936e+04    1.22483e+05    8.22402e+04    7.47500e+03   -2.35633e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56740e+04    7.34672e+05    1.13835e+06   -7.82678e+04   -9.44200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29561e+04   -7.32719e+06    1.50035e+06   -5.82684e+06    1.04907e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09423e+02   -2.25073e+02   -2.49116e+01    5.94205e-06


DD  step 47989999  vol min/aver 0.711  load imb.: force  2.5%  pme mesh/force 0.557
           Step           Time
       47990000    95980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34916e+04    1.23371e+05    8.21214e+04    7.11038e+03   -2.34031e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57039e+04    7.32479e+05    1.13873e+06   -7.81748e+04   -9.43148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29920e+04   -7.31705e+06    1.50269e+06   -5.81436e+06    1.04924e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09906e+02   -2.24539e+02    1.78936e+01    5.96193e-06


DD  step 47994999  vol min/aver 0.707  load imb.: force  2.7%  pme mesh/force 0.545
           Step           Time
       47995000    95990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27860e+04    1.23500e+05    8.21701e+04    7.34011e+03   -2.33124e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56483e+04    7.34240e+05    1.13782e+06   -7.81701e+04   -9.43258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31548e+04   -7.31740e+06    1.50073e+06   -5.81667e+06    1.04940e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09503e+02   -2.24512e+02    2.85450e+01    5.97740e-06


DD  step 47999999  vol min/aver 0.725  load imb.: force  3.2%  pme mesh/force 0.551
           Step           Time
       48000000    96000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31820e+04    1.22715e+05    8.19303e+04    7.38428e+03   -2.33224e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56637e+04    7.33723e+05    1.13959e+06   -7.83051e+04   -9.43693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33576e+04   -7.32101e+06    1.50156e+06   -5.81945e+06    1.04957e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09672e+02   -2.25287e+02    5.62485e+01    5.96807e-06


DD  step 48004999  vol min/aver 0.715  load imb.: force  3.1%  pme mesh/force 0.560
           Step           Time
       48005000    96010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36981e+04    1.23498e+05    8.23247e+04    7.36862e+03   -2.34764e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56435e+04    7.32975e+05    1.13271e+06   -7.82155e+04   -9.42626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31647e+04   -7.31657e+06    1.50175e+06   -5.81482e+06    1.04974e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09712e+02   -2.24772e+02   -1.76748e+01    6.02127e-06


DD  step 48009999  vol min/aver 0.715  load imb.: force  2.7%  pme mesh/force 0.548
           Step           Time
       48010000    96020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26176e+04    1.23040e+05    8.25465e+04    7.54845e+03   -2.35719e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56635e+04    7.33568e+05    1.13750e+06   -7.81957e+04   -9.43831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32856e+04   -7.32431e+06    1.50419e+06   -5.82012e+06    1.04990e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10215e+02   -2.24659e+02    1.71539e+01    5.99344e-06


DD  step 48014999  vol min/aver 0.723  load imb.: force  2.5%  pme mesh/force 0.551
           Step           Time
       48015000    96030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35646e+04    1.22901e+05    8.21136e+04    7.49799e+03   -2.35470e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55258e+04    7.33711e+05    1.13412e+06   -7.82073e+04   -9.42926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31597e+04   -7.31843e+06    1.50446e+06   -5.81396e+06    1.05007e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10272e+02   -2.24725e+02   -9.79179e+00    5.94028e-06


DD  step 48019999  vol min/aver 0.715  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       48020000    96040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30906e+04    1.24186e+05    8.24246e+04    7.29418e+03   -2.35118e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56856e+04    7.33234e+05    1.13205e+06   -7.81739e+04   -9.42394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32773e+04   -7.31438e+06    1.50477e+06   -5.80961e+06    1.05024e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10336e+02   -2.24533e+02   -6.57684e+00    5.98320e-06


DD  step 48024999  vol min/aver 0.700  load imb.: force  3.1%  pme mesh/force 0.563
           Step           Time
       48025000    96050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35720e+04    1.23400e+05    8.25908e+04    7.28522e+03   -2.35821e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55961e+04    7.34065e+05    1.13789e+06   -7.81859e+04   -9.43739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30522e+04   -7.32171e+06    1.50266e+06   -5.81905e+06    1.05041e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09900e+02   -2.24602e+02    1.04452e+01    5.98268e-06


DD  step 48029999  vol min/aver 0.717  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       48030000    96060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35290e+04    1.24120e+05    8.24868e+04    7.58049e+03   -2.36933e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54151e+04    7.32122e+05    1.13724e+06   -7.82336e+04   -9.42925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28149e+04   -7.31587e+06    1.50582e+06   -5.81005e+06    1.05058e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10551e+02   -2.24876e+02    4.13304e+01    5.96250e-06


DD  step 48034999  vol min/aver 0.709  load imb.: force  3.2%  pme mesh/force 0.561
           Step           Time
       48035000    96070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31253e+04    1.23744e+05    8.24715e+04    7.41877e+03   -2.33810e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56767e+04    7.33330e+05    1.13426e+06   -7.82267e+04   -9.42636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29545e+04   -7.31498e+06    1.50236e+06   -5.81262e+06    1.05075e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09838e+02   -2.24836e+02    1.97091e+01    5.97097e-06


DD  step 48039999  vol min/aver 0.723  load imb.: force  2.5%  pme mesh/force 0.560
           Step           Time
       48040000    96080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32281e+04    1.23879e+05    8.16810e+04    7.36685e+03   -2.31753e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52811e+04    7.33566e+05    1.13401e+06   -7.81933e+04   -9.42830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27475e+04   -7.31790e+06    1.50146e+06   -5.81644e+06    1.05091e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09653e+02   -2.24644e+02   -4.93510e+01    5.87665e-06


DD  step 48044999  vol min/aver 0.725  load imb.: force  3.2%  pme mesh/force 0.559
           Step           Time
       48045000    96090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31661e+04    1.24676e+05    8.20747e+04    7.33987e+03   -2.34848e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56782e+04    7.33634e+05    1.13827e+06   -7.81187e+04   -9.43221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31198e+04   -7.31585e+06    1.50788e+06   -5.80797e+06    1.05109e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10976e+02   -2.24217e+02    3.72354e+01    5.89729e-06


DD  step 48049999  vol min/aver 0.722  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       48050000    96100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31876e+04    1.23825e+05    8.23709e+04    7.47933e+03   -2.33897e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56246e+04    7.33902e+05    1.13255e+06   -7.80741e+04   -9.42357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33477e+04   -7.31276e+06    1.50461e+06   -5.80815e+06    1.05126e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10301e+02   -2.23961e+02   -3.64148e+01    5.93331e-06


DD  step 48054999  vol min/aver 0.737  load imb.: force  3.2%  pme mesh/force 0.581
           Step           Time
       48055000    96110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37198e+04    1.23064e+05    8.22213e+04    7.46436e+03   -2.32575e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56555e+04    7.35260e+05    1.13464e+06   -7.83219e+04   -9.42924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26267e+04   -7.31616e+06    1.50462e+06   -5.81155e+06    1.05143e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10303e+02   -2.25383e+02    1.68139e+01    5.99252e-06


DD  step 48059999  vol min/aver 0.719  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       48060000    96120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33147e+04    1.23475e+05    8.21038e+04    7.39142e+03   -2.31303e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57218e+04    7.33120e+05    1.13507e+06   -7.81324e+04   -9.42844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32964e+04   -7.31621e+06    1.49903e+06   -5.81718e+06    1.05159e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09151e+02   -2.24295e+02   -3.07733e+01    5.93790e-06


DD  step 48064999  vol min/aver 0.727  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       48065000    96130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38409e+04    1.22803e+05    8.25051e+04    7.24936e+03   -2.32129e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56204e+04    7.33092e+05    1.13706e+06   -7.82049e+04   -9.43130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24362e+04   -7.31811e+06    1.50677e+06   -5.81134e+06    1.05175e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10747e+02   -2.24712e+02    2.41816e+01    5.95521e-06


DD  step 48069999  vol min/aver 0.720  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       48070000    96140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37406e+04    1.22739e+05    8.19539e+04    7.40581e+03   -2.35002e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59050e+04    7.32470e+05    1.13655e+06   -7.81669e+04   -9.43533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28518e+04   -7.32338e+06    1.50452e+06   -5.81887e+06    1.05193e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10283e+02   -2.24493e+02    2.12512e+00    5.95799e-06


DD  step 48074999  vol min/aver 0.723  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       48075000    96150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38074e+04    1.23092e+05    8.21420e+04    7.54058e+03   -2.32888e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55610e+04    7.32536e+05    1.13914e+06   -7.82200e+04   -9.43194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31546e+04   -7.31647e+06    1.50242e+06   -5.81404e+06    1.05210e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09851e+02   -2.24798e+02    3.92543e+00    5.94373e-06


DD  step 48079999  vol min/aver 0.738  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       48080000    96160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36511e+04    1.23165e+05    8.23663e+04    7.18163e+03   -2.34983e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54467e+04    7.33453e+05    1.13555e+06   -7.81977e+04   -9.42783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28767e+04   -7.31584e+06    1.50267e+06   -5.81316e+06    1.05227e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09903e+02   -2.24670e+02   -1.56529e+01    5.92035e-06

Writing checkpoint, step 48083350 at Tue Jan 17 13:02:32 2023



DD  step 48084999  vol min/aver 0.711  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       48085000    96170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27776e+04    1.23643e+05    8.27618e+04    7.24109e+03   -2.34114e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57573e+04    7.34202e+05    1.13654e+06   -7.81577e+04   -9.42992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25607e+04   -7.31600e+06    1.50060e+06   -5.81540e+06    1.05243e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09476e+02   -2.24441e+02    3.39560e+01    5.98932e-06


DD  step 48089999  vol min/aver 0.711  load imb.: force  2.2%  pme mesh/force 0.545
           Step           Time
       48090000    96180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34722e+04    1.23247e+05    8.23090e+04    7.30684e+03   -2.33849e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56628e+04    7.33760e+05    1.14237e+06   -7.82698e+04   -9.44022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30570e+04   -7.32068e+06    1.50357e+06   -5.81711e+06    1.05261e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10088e+02   -2.25084e+02    5.53232e+01    5.99569e-06


DD  step 48094999  vol min/aver 0.711  load imb.: force  2.2%  pme mesh/force 0.549
           Step           Time
       48095000    96190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35428e+04    1.24557e+05    8.25779e+04    7.52360e+03   -2.35213e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57781e+04    7.32654e+05    1.13429e+06   -7.81828e+04   -9.42668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31820e+04   -7.31428e+06    1.50274e+06   -5.81154e+06    1.05278e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09917e+02   -2.24585e+02   -1.04570e+01    5.98785e-06


DD  step 48099999  vol min/aver 0.703  load imb.: force  3.4%  pme mesh/force 0.569
           Step           Time
       48100000    96200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34866e+04    1.23279e+05    8.20688e+04    7.43048e+03   -2.35238e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56627e+04    7.34234e+05    1.13830e+06   -7.82136e+04   -9.43121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30791e+04   -7.31541e+06    1.50211e+06   -5.81330e+06    1.05294e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09787e+02   -2.24761e+02    5.60184e+01    5.94540e-06


DD  step 48104999  vol min/aver 0.715  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       48105000    96210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31951e+04    1.23374e+05    8.23360e+04    7.29246e+03   -2.33850e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58073e+04    7.35044e+05    1.13312e+06   -7.82506e+04   -9.42968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30583e+04   -7.31810e+06    1.50278e+06   -5.81532e+06    1.05311e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09924e+02   -2.24973e+02   -1.36982e+01    5.91556e-06


DD  step 48109999  vol min/aver 0.719  load imb.: force  3.1%  pme mesh/force 0.567
           Step           Time
       48110000    96220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28284e+04    1.23773e+05    8.21770e+04    7.33488e+03   -2.31857e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55965e+04    7.33602e+05    1.13266e+06   -7.81711e+04   -9.42494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27498e+04   -7.31558e+06    1.50317e+06   -5.81241e+06    1.05328e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10004e+02   -2.24517e+02    2.61244e+00    6.02957e-06


DD  step 48114999  vol min/aver 0.719  load imb.: force  2.9%  pme mesh/force 0.558
           Step           Time
       48115000    96230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35942e+04    1.23734e+05    8.20621e+04    7.28157e+03   -2.32461e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54460e+04    7.34161e+05    1.12999e+06   -7.81516e+04   -9.42255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30463e+04   -7.31463e+06    1.50503e+06   -5.80960e+06    1.05343e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10388e+02   -2.24406e+02   -3.89909e+01    5.92725e-06


DD  step 48119999  vol min/aver 0.719  load imb.: force  3.4%  pme mesh/force 0.579
           Step           Time
       48120000    96240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32646e+04    1.23133e+05    8.19748e+04    7.43691e+03   -2.31703e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51712e+04    7.33440e+05    1.13722e+06   -7.81679e+04   -9.43691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27430e+04   -7.32387e+06    1.50397e+06   -5.81990e+06    1.05360e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10170e+02   -2.24499e+02   -2.09299e+01    5.92212e-06


DD  step 48124999  vol min/aver 0.722  load imb.: force  3.7%  pme mesh/force 0.552
           Step           Time
       48125000    96250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37665e+04    1.22466e+05    8.22368e+04    7.45191e+03   -2.31868e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53354e+04    7.33169e+05    1.13476e+06   -7.82478e+04   -9.43324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29724e+04   -7.32252e+06    1.50220e+06   -5.82032e+06    1.05378e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09804e+02   -2.24958e+02   -4.07637e+01    6.00532e-06


DD  step 48129999  vol min/aver 0.701  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       48130000    96260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36688e+04    1.22732e+05    8.21106e+04    7.61372e+03   -2.33787e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58520e+04    7.34114e+05    1.13239e+06   -7.81681e+04   -9.42426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27737e+04   -7.31455e+06    1.50735e+06   -5.80720e+06    1.05394e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10868e+02   -2.24500e+02   -4.28447e+00    5.92359e-06


DD  step 48134999  vol min/aver 0.725  load imb.: force  3.5%  pme mesh/force 0.559
           Step           Time
       48135000    96270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.44904e+04    1.22605e+05    8.24319e+04    7.53083e+03   -2.36484e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54322e+04    7.32821e+05    1.13044e+06   -7.81193e+04   -9.42390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32954e+04   -7.31661e+06    1.50400e+06   -5.81262e+06    1.05410e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10176e+02   -2.24220e+02   -1.31808e+02    6.01280e-06


DD  step 48139999  vol min/aver 0.721  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       48140000    96280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38758e+04    1.23415e+05    8.22088e+04    7.44280e+03   -2.33003e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55639e+04    7.33424e+05    1.14031e+06   -7.82262e+04   -9.43463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28034e+04   -7.31711e+06    1.50331e+06   -5.81380e+06    1.05429e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10034e+02   -2.24834e+02    5.55293e+01    5.89838e-06


DD  step 48144999  vol min/aver 0.718  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       48145000    96290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28833e+04    1.22046e+05    8.18223e+04    7.38550e+03   -2.31984e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54021e+04    7.35170e+05    1.13847e+06   -7.82017e+04   -9.43890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28194e+04   -7.32430e+06    1.50325e+06   -5.82104e+06    1.05444e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10022e+02   -2.24693e+02    1.19530e+00    5.92163e-06


DD  step 48149999  vol min/aver 0.721  load imb.: force  2.2%  pme mesh/force 0.579
           Step           Time
       48150000    96300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35961e+04    1.22866e+05    8.18934e+04    7.35798e+03   -2.34709e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57110e+04    7.32009e+05    1.13569e+06   -7.81735e+04   -9.43049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29826e+04   -7.32003e+06    1.50195e+06   -5.81808e+06    1.05462e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09753e+02   -2.24531e+02    1.47640e+01    6.00729e-06


DD  step 48154999  vol min/aver 0.711  load imb.: force  3.3%  pme mesh/force 0.558
           Step           Time
       48155000    96310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29709e+04    1.24459e+05    8.17347e+04    7.51629e+03   -2.33704e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57928e+04    7.32986e+05    1.13406e+06   -7.81543e+04   -9.42985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27106e+04   -7.31914e+06    1.50538e+06   -5.81376e+06    1.05479e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10462e+02   -2.24421e+02    1.10680e+01    5.96207e-06


DD  step 48159999  vol min/aver 0.718  load imb.: force  4.9%  pme mesh/force 0.576
           Step           Time
       48160000    96320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31612e+04    1.24246e+05    8.16506e+04    7.40979e+03   -2.33943e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58181e+04    7.33706e+05    1.13142e+06   -7.81958e+04   -9.42431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30028e+04   -7.31548e+06    1.49999e+06   -5.81550e+06    1.05496e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09349e+02   -2.24659e+02   -7.87267e+00    5.99250e-06


DD  step 48164999  vol min/aver 0.712  load imb.: force  3.0%  pme mesh/force 0.572
           Step           Time
       48165000    96330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39411e+04    1.22365e+05    8.19172e+04    7.36919e+03   -2.31106e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54851e+04    7.33399e+05    1.13672e+06   -7.82142e+04   -9.43443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29703e+04   -7.32158e+06    1.50102e+06   -5.82057e+06    1.05513e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09561e+02   -2.24765e+02   -3.27293e+01    5.99245e-06


DD  step 48169999  vol min/aver 0.728  load imb.: force  3.2%  pme mesh/force 0.564
           Step           Time
       48170000    96340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33167e+04    1.23060e+05    8.23032e+04    7.49938e+03   -2.30052e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57754e+04    7.34127e+05    1.13459e+06   -7.80924e+04   -9.42952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29796e+04   -7.31697e+06    1.50473e+06   -5.81224e+06    1.05529e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10327e+02   -2.24066e+02   -3.01589e+01    5.91986e-06


DD  step 48174999  vol min/aver 0.721  load imb.: force  2.6%  pme mesh/force 0.563
           Step           Time
       48175000    96350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33395e+04    1.23200e+05    8.22100e+04    7.33064e+03   -2.32496e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56380e+04    7.33411e+05    1.13724e+06   -7.82355e+04   -9.43316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29139e+04   -7.31937e+06    1.50523e+06   -5.81414e+06    1.05544e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10430e+02   -2.24887e+02    6.95712e+00    5.95058e-06


DD  step 48179999  vol min/aver 0.721  load imb.: force  3.0%  pme mesh/force 0.556
           Step           Time
       48180000    96360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34218e+04    1.23134e+05    8.25979e+04    7.36987e+03   -2.32737e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56429e+04    7.33679e+05    1.13023e+06   -7.80491e+04   -9.42236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34729e+04   -7.31413e+06    1.50213e+06   -5.81200e+06    1.05562e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09791e+02   -2.23818e+02   -7.31366e+01    6.00399e-06


DD  step 48184999  vol min/aver 0.728  load imb.: force  2.7%  pme mesh/force 0.551
           Step           Time
       48185000    96370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37489e+04    1.23299e+05    8.20531e+04    7.41204e+03   -2.32437e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57171e+04    7.32820e+05    1.13843e+06   -7.81642e+04   -9.43096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30029e+04   -7.31588e+06    1.50324e+06   -5.81264e+06    1.05580e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10020e+02   -2.24478e+02    4.98475e+01    5.95808e-06


DD  step 48189999  vol min/aver 0.731  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       48190000    96380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38650e+04    1.23484e+05    8.21272e+04    7.56983e+03   -2.33730e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55709e+04    7.33566e+05    1.13692e+06   -7.81170e+04   -9.42678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31670e+04   -7.31200e+06    1.50319e+06   -5.80881e+06    1.05596e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10008e+02   -2.24207e+02    9.61151e-01    5.99358e-06


DD  step 48194999  vol min/aver 0.731  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       48195000    96390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35044e+04    1.23204e+05    8.15469e+04    7.40134e+03   -2.32465e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57249e+04    7.33334e+05    1.13603e+06   -7.81095e+04   -9.42502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30359e+04   -7.31260e+06    1.50187e+06   -5.81073e+06    1.05613e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09737e+02   -2.24164e+02    1.51769e+01    6.06686e-06


DD  step 48199999  vol min/aver 0.720  load imb.: force  3.3%  pme mesh/force 0.561
           Step           Time
       48200000    96400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33428e+04    1.23926e+05    8.22325e+04    7.10960e+03   -2.32140e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56379e+04    7.32628e+05    1.13041e+06   -7.80943e+04   -9.42143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32428e+04   -7.31421e+06    1.50261e+06   -5.81160e+06    1.05629e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09889e+02   -2.24077e+02   -3.98364e+01    6.03513e-06


DD  step 48204999  vol min/aver 0.722  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       48205000    96410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31588e+04    1.23599e+05    8.18740e+04    7.52863e+03   -2.31741e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54775e+04    7.33202e+05    1.13600e+06   -7.82355e+04   -9.43370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29912e+04   -7.32128e+06    1.50405e+06   -5.81723e+06    1.05646e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10186e+02   -2.24887e+02   -1.17266e+01    6.10179e-06


DD  step 48209999  vol min/aver 0.705  load imb.: force  4.3%  pme mesh/force 0.588
           Step           Time
       48210000    96420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34767e+04    1.23903e+05    8.24014e+04    7.56462e+03   -2.35395e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56206e+04    7.33514e+05    1.13556e+06   -7.81365e+04   -9.42779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30023e+04   -7.31442e+06    1.50151e+06   -5.81291e+06    1.05665e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09663e+02   -2.24319e+02    7.34016e+00    5.97162e-06


DD  step 48214999  vol min/aver 0.732  load imb.: force  3.2%  pme mesh/force 0.561
           Step           Time
       48215000    96430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30640e+04    1.23251e+05    8.22004e+04    7.23112e+03   -2.35181e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56662e+04    7.33700e+05    1.13399e+06   -7.81107e+04   -9.42765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29557e+04   -7.31722e+06    1.49638e+06   -5.82084e+06    1.05681e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08605e+02   -2.24171e+02   -4.72376e+01    5.94375e-06

Writing checkpoint, step 48219300 at Tue Jan 17 13:17:32 2023



DD  step 48219999  vol min/aver 0.718  load imb.: force  3.8%  pme mesh/force 0.579
           Step           Time
       48220000    96440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34521e+04    1.22987e+05    8.22726e+04    7.24976e+03   -2.35429e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58992e+04    7.33162e+05    1.13858e+06   -7.81996e+04   -9.43317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28914e+04   -7.31842e+06    1.50162e+06   -5.81680e+06    1.05697e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09685e+02   -2.24681e+02    1.84533e+01    5.97235e-06


DD  step 48224999  vol min/aver 0.730  load imb.: force  3.3%  pme mesh/force 0.562
           Step           Time
       48225000    96450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38383e+04    1.23446e+05    8.23965e+04    7.33031e+03   -2.35645e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55091e+04    7.34058e+05    1.13587e+06   -7.82317e+04   -9.43161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29067e+04   -7.31805e+06    1.50610e+06   -5.81196e+06    1.05713e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10608e+02   -2.24865e+02    2.22748e+01    6.01137e-06


DD  step 48229999  vol min/aver 0.711  load imb.: force  2.1%  pme mesh/force 0.566
           Step           Time
       48230000    96460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32301e+04    1.22999e+05    8.17528e+04    7.71666e+03   -2.33770e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57322e+04    7.32728e+05    1.13532e+06   -7.82065e+04   -9.43290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29976e+04   -7.32201e+06    1.49954e+06   -5.82247e+06    1.05730e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09256e+02   -2.24721e+02   -4.41137e+01    5.96340e-06


DD  step 48234999  vol min/aver 0.737  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       48235000    96470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31507e+04    1.22108e+05    8.21583e+04    7.40149e+03   -2.33110e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57812e+04    7.34494e+05    1.13851e+06   -7.81643e+04   -9.43821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33206e+04   -7.32276e+06    1.50615e+06   -5.81662e+06    1.05746e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10619e+02   -2.24478e+02    1.91490e+00    5.98072e-06


DD  step 48239999  vol min/aver 0.722  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       48240000    96480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29754e+04    1.23641e+05    8.18262e+04    7.25351e+03   -2.32673e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57081e+04    7.33518e+05    1.13990e+06   -7.81890e+04   -9.43252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32355e+04   -7.31591e+06    1.50181e+06   -5.81410e+06    1.05764e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09725e+02   -2.24620e+02    5.51753e+01    5.95113e-06


DD  step 48244999  vol min/aver 0.728  load imb.: force  3.6%  pme mesh/force 0.578
           Step           Time
       48245000    96490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37696e+04    1.23404e+05    8.20463e+04    7.30144e+03   -2.33340e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56021e+04    7.32563e+05    1.13467e+06   -7.80947e+04   -9.42346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32947e+04   -7.31224e+06    1.50044e+06   -5.81179e+06    1.05781e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09443e+02   -2.24079e+02   -4.22992e+01    5.97778e-06


DD  step 48249999  vol min/aver 0.741  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       48250000    96500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35926e+04    1.23852e+05    8.22878e+04    7.43189e+03   -2.34568e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54351e+04    7.31872e+05    1.13730e+06   -7.82598e+04   -9.43495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32038e+04   -7.32170e+06    1.50125e+06   -5.82045e+06    1.05799e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09609e+02   -2.25026e+02   -1.37571e+01    5.92940e-06


DD  step 48254999  vol min/aver 0.738  load imb.: force  3.5%  pme mesh/force 0.569
           Step           Time
       48255000    96510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33694e+04    1.23264e+05    8.22460e+04    7.40746e+03   -2.32610e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53811e+04    7.33217e+05    1.13543e+06   -7.80839e+04   -9.42991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27364e+04   -7.31820e+06    1.50496e+06   -5.81324e+06    1.05814e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10374e+02   -2.24017e+02   -5.89682e+01    5.98998e-06


DD  step 48259999  vol min/aver 0.729  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       48260000    96520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33760e+04    1.22817e+05    8.22917e+04    7.25019e+03   -2.34769e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58422e+04    7.34046e+05    1.13147e+06   -7.82866e+04   -9.43023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30845e+04   -7.32182e+06    1.50478e+06   -5.81705e+06    1.05831e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10336e+02   -2.25181e+02    3.27116e+01    5.94439e-06


DD  step 48264999  vol min/aver 0.724  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       48265000    96530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36879e+04    1.23517e+05    8.19798e+04    7.28656e+03   -2.33773e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56249e+04    7.33325e+05    1.13303e+06   -7.80306e+04   -9.42783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32238e+04   -7.31756e+06    1.50324e+06   -5.81432e+06    1.05849e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10020e+02   -2.23712e+02   -7.41499e+01    5.91848e-06


DD  step 48269999  vol min/aver 0.719  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       48270000    96540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34193e+04    1.23070e+05    8.25622e+04    7.48411e+03   -2.36653e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56687e+04    7.34130e+05    1.13057e+06   -7.81810e+04   -9.42246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29435e+04   -7.31445e+06    1.50428e+06   -5.81018e+06    1.05865e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10234e+02   -2.24574e+02   -4.39763e+01    5.96590e-06


DD  step 48274999  vol min/aver 0.723  load imb.: force  2.3%  pme mesh/force 0.548
           Step           Time
       48275000    96550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38411e+04    1.23368e+05    8.20798e+04    7.17713e+03   -2.34260e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54798e+04    7.33247e+05    1.13953e+06   -7.81623e+04   -9.43358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28720e+04   -7.31758e+06    1.50236e+06   -5.81522e+06    1.05882e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09839e+02   -2.24467e+02    3.02336e+00    5.97053e-06


DD  step 48279999  vol min/aver 0.733  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       48280000    96560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31220e+04    1.23717e+05    8.22154e+04    7.26158e+03   -2.33718e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51922e+04    7.32946e+05    1.13832e+06   -7.82261e+04   -9.43530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31303e+04   -7.32099e+06    1.50318e+06   -5.81781e+06    1.05899e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10007e+02   -2.24833e+02   -7.86739e+00    5.90987e-06


DD  step 48284999  vol min/aver 0.731  load imb.: force  3.2%  pme mesh/force 0.557
           Step           Time
       48285000    96570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36279e+04    1.23544e+05    8.23181e+04    7.42819e+03   -2.32591e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54319e+04    7.34184e+05    1.13574e+06   -7.81076e+04   -9.42856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30886e+04   -7.31456e+06    1.50388e+06   -5.81068e+06    1.05917e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10151e+02   -2.24153e+02   -2.53773e+01    5.94418e-06


DD  step 48289999  vol min/aver 0.716  load imb.: force  3.2%  pme mesh/force 0.575
           Step           Time
       48290000    96580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36461e+04    1.23044e+05    8.17109e+04    7.34114e+03   -2.33409e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57954e+04    7.34479e+05    1.13781e+06   -7.82120e+04   -9.43538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31142e+04   -7.32000e+06    1.49930e+06   -5.82070e+06    1.05933e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09207e+02   -2.24752e+02    5.89495e+01    5.97702e-06


DD  step 48294999  vol min/aver 0.728  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       48295000    96590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38423e+04    1.22776e+05    8.19946e+04    7.37014e+03   -2.34373e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58008e+04    7.32922e+05    1.13979e+06   -7.82074e+04   -9.42972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27497e+04   -7.31411e+06    1.50207e+06   -5.81204e+06    1.05949e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09779e+02   -2.24726e+02    7.21428e+01    5.90415e-06


DD  step 48299999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       48300000    96600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32820e+04    1.24194e+05    8.17038e+04    7.53198e+03   -2.34377e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60094e+04    7.32592e+05    1.13494e+06   -7.81643e+04   -9.42449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28034e+04   -7.31303e+06    1.50581e+06   -5.80722e+06    1.05967e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10550e+02   -2.24478e+02    3.26578e+01    5.90269e-06


DD  step 48304999  vol min/aver 0.724  load imb.: force  5.3%  pme mesh/force 0.582
           Step           Time
       48305000    96610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35177e+04    1.23697e+05    8.23518e+04    7.51771e+03   -2.33590e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55301e+04    7.33405e+05    1.13707e+06   -7.82008e+04   -9.43063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31253e+04   -7.31597e+06    1.50026e+06   -5.81571e+06    1.05984e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09405e+02   -2.24688e+02    1.59035e+01    5.90097e-06


DD  step 48309999  vol min/aver 0.722  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       48310000    96620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29708e+04    1.22227e+05    8.25052e+04    7.42576e+03   -2.33349e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58403e+04    7.34474e+05    1.13574e+06   -7.81528e+04   -9.43252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32212e+04   -7.31960e+06    1.50337e+06   -5.81623e+06    1.06000e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10047e+02   -2.24413e+02   -9.08995e+00    5.91786e-06


DD  step 48314999  vol min/aver 0.724  load imb.: force  2.7%  pme mesh/force 0.578
           Step           Time
       48315000    96630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40136e+04    1.23040e+05    8.22841e+04    7.44527e+03   -2.35139e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52235e+04    7.33721e+05    1.13886e+06   -7.81703e+04   -9.43480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31452e+04   -7.31875e+06    1.50366e+06   -5.81509e+06    1.06017e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10107e+02   -2.24513e+02   -9.13779e+00    5.97344e-06


DD  step 48319999  vol min/aver 0.711  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       48320000    96640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39215e+04    1.22479e+05    8.20550e+04    7.50729e+03   -2.34747e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57696e+04    7.34687e+05    1.13419e+06   -7.81780e+04   -9.42754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31703e+04   -7.31541e+06    1.50325e+06   -5.81216e+06    1.06034e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10021e+02   -2.24557e+02   -1.00156e+01    6.00749e-06


DD  step 48324999  vol min/aver 0.716  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       48325000    96650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29795e+04    1.22051e+05    8.23750e+04    7.60384e+03   -2.31338e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57332e+04    7.34801e+05    1.13328e+06   -7.81708e+04   -9.42670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32850e+04   -7.31590e+06    1.50709e+06   -5.80881e+06    1.06050e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10814e+02   -2.24516e+02    1.18758e+01    5.89726e-06


DD  step 48329999  vol min/aver 0.731  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       48330000    96660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27011e+04    1.23445e+05    8.19227e+04    7.29638e+03   -2.34690e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56426e+04    7.34496e+05    1.13832e+06   -7.82143e+04   -9.43656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28389e+04   -7.32157e+06    1.50244e+06   -5.81914e+06    1.06069e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09854e+02   -2.24765e+02    1.03177e+01    5.90885e-06


DD  step 48334999  vol min/aver 0.716  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       48335000    96670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36174e+04    1.24403e+05    8.18558e+04    7.37759e+03   -2.31058e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56675e+04    7.33774e+05    1.13237e+06   -7.82331e+04   -9.42519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31813e+04   -7.31429e+06    1.50045e+06   -5.81384e+06    1.06085e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09443e+02   -2.24873e+02    6.27348e+00    5.90734e-06


DD  step 48339999  vol min/aver 0.732  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       48340000    96680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31094e+04    1.23045e+05    8.17100e+04    7.42663e+03   -2.33162e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56191e+04    7.35304e+05    1.13477e+06   -7.82152e+04   -9.43068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28916e+04   -7.31834e+06    1.50241e+06   -5.81593e+06    1.06102e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09849e+02   -2.24770e+02   -2.53083e+01    5.95607e-06


DD  step 48344999  vol min/aver 0.721  load imb.: force  5.2%  pme mesh/force 0.614
           Step           Time
       48345000    96690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32233e+04    1.24044e+05    8.17651e+04    7.54025e+03   -2.33104e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53401e+04    7.34286e+05    1.13467e+06   -7.80741e+04   -9.42709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30180e+04   -7.31458e+06    1.50256e+06   -5.81202e+06    1.06118e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09880e+02   -2.23961e+02   -4.85738e+01    5.93407e-06


DD  step 48349999  vol min/aver 0.704  load imb.: force  2.9%  pme mesh/force 0.560
           Step           Time
       48350000    96700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34801e+04    1.24312e+05    8.21935e+04    7.47358e+03   -2.35617e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53871e+04    7.33625e+05    1.13427e+06   -7.81483e+04   -9.42548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30483e+04   -7.31340e+06    1.50530e+06   -5.80809e+06    1.06135e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10445e+02   -2.24386e+02   -2.22673e+01    5.96197e-06


DD  step 48354999  vol min/aver 0.705  load imb.: force  3.0%  pme mesh/force 0.558
           Step           Time
       48355000    96710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33168e+04    1.23411e+05    8.15966e+04    7.34361e+03   -2.33120e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56334e+04    7.32983e+05    1.13650e+06   -7.81953e+04   -9.43821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32745e+04   -7.32565e+06    1.50279e+06   -5.82286e+06    1.06152e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09926e+02   -2.24656e+02   -2.84829e+01    5.92428e-06

Writing checkpoint, step 48355150 at Tue Jan 17 13:32:32 2023



DD  step 48359999  vol min/aver 0.721  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       48360000    96720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28848e+04    1.24764e+05    8.22536e+04    7.36691e+03   -2.33482e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54740e+04    7.34696e+05    1.13246e+06   -7.81411e+04   -9.42474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32958e+04   -7.31303e+06    1.50850e+06   -5.80453e+06    1.06169e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11103e+02   -2.24345e+02   -2.85521e+01    5.97479e-06


DD  step 48364999  vol min/aver 0.703  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       48365000    96730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33149e+04    1.22827e+05    8.15739e+04    7.52072e+03   -2.34010e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53075e+04    7.32508e+05    1.13382e+06   -7.81605e+04   -9.43085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28079e+04   -7.32272e+06    1.50370e+06   -5.81902e+06    1.06185e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10114e+02   -2.24457e+02   -2.92349e+01    5.84392e-06


DD  step 48369999  vol min/aver 0.710  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       48370000    96740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36765e+04    1.23973e+05    8.18377e+04    7.21411e+03   -2.34569e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56054e+04    7.33169e+05    1.13543e+06   -7.81353e+04   -9.42568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29900e+04   -7.31338e+06    1.50228e+06   -5.81111e+06    1.06203e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09821e+02   -2.24312e+02   -2.82292e+01    6.02564e-06


DD  step 48374999  vol min/aver 0.694  load imb.: force  2.3%  pme mesh/force 0.559
           Step           Time
       48375000    96750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32785e+04    1.23678e+05    8.22934e+04    7.25606e+03   -2.34274e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54639e+04    7.33257e+05    1.13394e+06   -7.81751e+04   -9.42755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31414e+04   -7.31685e+06    1.50263e+06   -5.81422e+06    1.06219e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09894e+02   -2.24540e+02   -1.20038e+01    5.91486e-06


DD  step 48379999  vol min/aver 0.692  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       48380000    96760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36415e+04    1.23677e+05    8.12191e+04    7.32039e+03   -2.35794e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53511e+04    7.33576e+05    1.13249e+06   -7.81373e+04   -9.42414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31627e+04   -7.31542e+06    1.50046e+06   -5.81496e+06    1.06236e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09445e+02   -2.24324e+02   -1.82153e+01    5.94355e-06


DD  step 48384999  vol min/aver 0.711  load imb.: force  2.5%  pme mesh/force 0.545
           Step           Time
       48385000    96770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38753e+04    1.24226e+05    8.19835e+04    7.24049e+03   -2.36800e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54211e+04    7.33295e+05    1.13331e+06   -7.81398e+04   -9.42634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33691e+04   -7.31544e+06    1.50051e+06   -5.81493e+06    1.06254e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09456e+02   -2.24338e+02   -4.84375e+01    5.92605e-06


DD  step 48389999  vol min/aver 0.713  load imb.: force  2.2%  pme mesh/force 0.559
           Step           Time
       48390000    96780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37300e+04    1.23571e+05    8.16778e+04    7.15822e+03   -2.34658e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54442e+04    7.33186e+05    1.13650e+06   -7.81868e+04   -9.43111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25721e+04   -7.31892e+06    1.50267e+06   -5.81625e+06    1.06271e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09903e+02   -2.24608e+02    1.13943e+01    5.90582e-06


DD  step 48394999  vol min/aver 0.719  load imb.: force  2.6%  pme mesh/force 0.558
           Step           Time
       48395000    96790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35736e+04    1.22811e+05    8.20632e+04    7.36641e+03   -2.35610e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55196e+04    7.33796e+05    1.14376e+06   -7.81697e+04   -9.44164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29353e+04   -7.32155e+06    1.50631e+06   -5.81524e+06    1.06286e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10652e+02   -2.24510e+02    5.94183e+01    5.94129e-06


DD  step 48399999  vol min/aver 0.701  load imb.: force  2.6%  pme mesh/force 0.575
           Step           Time
       48400000    96800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30555e+04    1.23889e+05    8.21967e+04    7.33166e+03   -2.34800e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55987e+04    7.33999e+05    1.13596e+06   -7.80849e+04   -9.42905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30424e+04   -7.31555e+06    1.50619e+06   -5.80936e+06    1.06304e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10628e+02   -2.24023e+02   -7.02341e+00    5.91963e-06


DD  step 48404999  vol min/aver 0.724  load imb.: force  3.3%  pme mesh/force 0.585
           Step           Time
       48405000    96810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31617e+04    1.22553e+05    8.22191e+04    6.98717e+03   -2.36508e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57385e+04    7.33593e+05    1.13166e+06   -7.82554e+04   -9.42690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31141e+04   -7.31978e+06    1.50146e+06   -5.81832e+06    1.06320e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09652e+02   -2.25001e+02    1.28567e+01    5.94304e-06


DD  step 48409999  vol min/aver 0.728  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       48410000    96820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34340e+04    1.23625e+05    8.20388e+04    7.49795e+03   -2.32932e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55140e+04    7.34981e+05    1.13428e+06   -7.80895e+04   -9.42829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30054e+04   -7.31529e+06    1.50296e+06   -5.81234e+06    1.06337e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09961e+02   -2.24050e+02   -5.17475e+01    5.91743e-06


DD  step 48414999  vol min/aver 0.714  load imb.: force  3.7%  pme mesh/force 0.564
           Step           Time
       48415000    96830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33933e+04    1.25303e+05    8.15951e+04    7.35107e+03   -2.33785e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55532e+04    7.33161e+05    1.13718e+06   -7.81698e+04   -9.42797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32899e+04   -7.31269e+06    1.50369e+06   -5.80900e+06    1.06355e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10112e+02   -2.24510e+02    5.16220e+01    5.84401e-06


DD  step 48419999  vol min/aver 0.704  load imb.: force  2.5%  pme mesh/force 0.553
           Step           Time
       48420000    96840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35540e+04    1.23322e+05    8.20984e+04    7.32835e+03   -2.31001e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56309e+04    7.33062e+05    1.13624e+06   -7.81291e+04   -9.43247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29196e+04   -7.31954e+06    1.50174e+06   -5.81780e+06    1.06371e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09710e+02   -2.24277e+02   -1.64402e+01    5.95250e-06


DD  step 48424999  vol min/aver 0.713  load imb.: force  2.4%  pme mesh/force 0.563
           Step           Time
       48425000    96850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30218e+04    1.23802e+05    8.18471e+04    7.37496e+03   -2.33008e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58016e+04    7.33922e+05    1.13571e+06   -7.82557e+04   -9.43212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29071e+04   -7.31928e+06    1.49980e+06   -5.81948e+06    1.06389e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09311e+02   -2.25003e+02    3.26741e+01    5.90864e-06


DD  step 48429999  vol min/aver 0.712  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       48430000    96860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37877e+04    1.23778e+05    8.21363e+04    7.20371e+03   -2.33359e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54628e+04    7.33384e+05    1.13256e+06   -7.81767e+04   -9.42705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27634e+04   -7.31748e+06    1.50216e+06   -5.81533e+06    1.06406e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09796e+02   -2.24550e+02   -3.13098e+01    5.87033e-06


DD  step 48434999  vol min/aver 0.740  load imb.: force  2.5%  pme mesh/force 0.548
           Step           Time
       48435000    96870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36717e+04    1.22805e+05    8.19309e+04    7.05343e+03   -2.31483e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55991e+04    7.34064e+05    1.13525e+06   -7.81671e+04   -9.43062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27927e+04   -7.31876e+06    1.50222e+06   -5.81654e+06    1.06422e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09810e+02   -2.24494e+02   -1.95316e+01    5.96415e-06


DD  step 48439999  vol min/aver 0.727  load imb.: force  2.1%  pme mesh/force 0.555
           Step           Time
       48440000    96880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33912e+04    1.23677e+05    8.23342e+04    7.35230e+03   -2.32913e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57375e+04    7.34132e+05    1.13603e+06   -7.81779e+04   -9.43683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28873e+04   -7.32275e+06    1.50018e+06   -5.82257e+06    1.06440e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09389e+02   -2.24556e+02   -4.10037e+01    5.89473e-06


DD  step 48444999  vol min/aver 0.722  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       48445000    96890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33658e+04    1.22403e+05    8.24623e+04    7.16609e+03   -2.33379e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58746e+04    7.33553e+05    1.13200e+06   -7.81898e+04   -9.42819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27547e+04   -7.32014e+06    1.50646e+06   -5.81368e+06    1.06455e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10683e+02   -2.24625e+02   -3.39865e+01    5.91611e-06


DD  step 48449999  vol min/aver 0.733  load imb.: force  2.9%  pme mesh/force 0.550
           Step           Time
       48450000    96900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34675e+04    1.22874e+05    8.25571e+04    7.35840e+03   -2.34184e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55187e+04    7.33500e+05    1.13601e+06   -7.82145e+04   -9.43404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31563e+04   -7.32124e+06    1.50158e+06   -5.81965e+06    1.06473e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09677e+02   -2.24767e+02   -1.16694e+01    5.89035e-06


DD  step 48454999  vol min/aver 0.704  load imb.: force  3.9%  pme mesh/force 0.569
           Step           Time
       48455000    96910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35555e+04    1.23429e+05    8.24452e+04    7.25180e+03   -2.33350e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58277e+04    7.33544e+05    1.13480e+06   -7.83050e+04   -9.43015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28316e+04   -7.31810e+06    1.50079e+06   -5.81731e+06    1.06491e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09514e+02   -2.25286e+02    1.62603e+01    5.87208e-06


DD  step 48459999  vol min/aver 0.726  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       48460000    96920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37691e+04    1.23288e+05    8.23823e+04    7.27752e+03   -2.32721e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54829e+04    7.33778e+05    1.13315e+06   -7.81815e+04   -9.42326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31964e+04   -7.31239e+06    1.50129e+06   -5.81109e+06    1.06508e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09618e+02   -2.24577e+02   -5.48532e+01    5.91395e-06


DD  step 48464999  vol min/aver 0.712  load imb.: force  4.6%  pme mesh/force 0.575
           Step           Time
       48465000    96930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36340e+04    1.23239e+05    8.21264e+04    7.38803e+03   -2.33156e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55274e+04    7.33082e+05    1.13689e+06   -7.82100e+04   -9.43143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26392e+04   -7.31843e+06    1.50251e+06   -5.81592e+06    1.06524e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09869e+02   -2.24740e+02   -1.75511e+00    5.92951e-06


DD  step 48469999  vol min/aver 0.704  load imb.: force  3.0%  pme mesh/force 0.560
           Step           Time
       48470000    96940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34608e+04    1.23498e+05    8.22204e+04    7.35606e+03   -2.35303e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57773e+04    7.33742e+05    1.13573e+06   -7.82234e+04   -9.43125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30830e+04   -7.31814e+06    1.50568e+06   -5.81246e+06    1.06541e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10523e+02   -2.24818e+02   -2.22429e+00    5.92756e-06


DD  step 48474999  vol min/aver 0.724  load imb.: force  3.5%  pme mesh/force 0.552
           Step           Time
       48475000    96950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34162e+04    1.23380e+05    8.20926e+04    7.29386e+03   -2.29897e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54906e+04    7.33859e+05    1.13644e+06   -7.81134e+04   -9.42648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26657e+04   -7.31295e+06    1.50018e+06   -5.81277e+06    1.06557e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09388e+02   -2.24186e+02    2.76065e+00    5.87569e-06


DD  step 48479999  vol min/aver 0.734  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       48480000    96960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33006e+04    1.22743e+05    8.19340e+04    7.31221e+03   -2.28710e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.61497e+04    7.34021e+05    1.13751e+06   -7.81084e+04   -9.43040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31664e+04   -7.31524e+06    1.50285e+06   -5.81239e+06    1.06574e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09939e+02   -2.24158e+02    2.66153e+01    5.87926e-06


DD  step 48484999  vol min/aver 0.723  load imb.: force  3.2%  pme mesh/force 0.574
           Step           Time
       48485000    96970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36780e+04    1.23609e+05    8.21561e+04    7.13899e+03   -2.33223e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56508e+04    7.32533e+05    1.13358e+06   -7.81023e+04   -9.42454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32086e+04   -7.31441e+06    1.50418e+06   -5.81023e+06    1.06591e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10213e+02   -2.24123e+02   -6.75047e+01    5.92647e-06


DD  step 48489999  vol min/aver 0.717  load imb.: force  2.3%  pme mesh/force 0.560
           Step           Time
       48490000    96980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34583e+04    1.23707e+05    8.22853e+04    7.24245e+03   -2.28966e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54617e+04    7.33936e+05    1.13908e+06   -7.82025e+04   -9.43325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34720e+04   -7.31571e+06    1.50249e+06   -5.81322e+06    1.06608e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09864e+02   -2.24698e+02    4.28017e+01    5.89860e-06

Writing checkpoint, step 48491050 at Tue Jan 17 13:47:32 2023



DD  step 48494999  vol min/aver 0.710  load imb.: force  3.1%  pme mesh/force 0.559
           Step           Time
       48495000    96990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33712e+04    1.23356e+05    8.24697e+04    7.22894e+03   -2.31808e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54483e+04    7.32768e+05    1.13312e+06   -7.81140e+04   -9.42829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33349e+04   -7.31849e+06    1.50476e+06   -5.81373e+06    1.06624e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10334e+02   -2.24190e+02   -5.58305e+01    5.88531e-06


DD  step 48499999  vol min/aver 0.724  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       48500000    97000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33024e+04    1.23393e+05    8.19803e+04    7.34393e+03   -2.28837e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60363e+04    7.33693e+05    1.13570e+06   -7.82011e+04   -9.43236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26655e+04   -7.31933e+06    1.50285e+06   -5.81648e+06    1.06642e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09938e+02   -2.24689e+02    3.93661e+00    5.95480e-06


DD  step 48504999  vol min/aver 0.695  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       48505000    97010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41569e+04    1.24244e+05    8.22043e+04    7.48785e+03   -2.31032e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53951e+04    7.32651e+05    1.13927e+06   -7.81836e+04   -9.43067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31291e+04   -7.31342e+06    1.50682e+06   -5.80660e+06    1.06658e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10758e+02   -2.24589e+02    1.91028e+01    5.88906e-06


DD  step 48509999  vol min/aver 0.704  load imb.: force  3.3%  pme mesh/force 0.555
           Step           Time
       48510000    97020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38995e+04    1.24402e+05    8.23079e+04    7.55636e+03   -2.31968e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53106e+04    7.32337e+05    1.13469e+06   -7.81122e+04   -9.42827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25904e+04   -7.31648e+06    1.50204e+06   -5.81445e+06    1.06676e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09771e+02   -2.24180e+02   -6.53620e+01    5.89192e-06


DD  step 48514999  vol min/aver 0.733  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       48515000    97030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30046e+04    1.23375e+05    8.20154e+04    7.42952e+03   -2.31012e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54539e+04    7.32951e+05    1.13000e+06   -7.82775e+04   -9.42323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27214e+04   -7.31766e+06    1.50182e+06   -5.81584e+06    1.06691e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09726e+02   -2.25128e+02   -4.26265e+01    5.95686e-06


DD  step 48519999  vol min/aver 0.724  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       48520000    97040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33284e+04    1.23980e+05    8.22305e+04    7.45570e+03   -2.30684e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55843e+04    7.31820e+05    1.13722e+06   -7.82356e+04   -9.43054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32159e+04   -7.31701e+06    1.50530e+06   -5.81171e+06    1.06709e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10445e+02   -2.24888e+02   -2.08154e+00    5.91336e-06


DD  step 48524999  vol min/aver 0.718  load imb.: force  3.5%  pme mesh/force 0.572
           Step           Time
       48525000    97050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32924e+04    1.22879e+05    8.18453e+04    7.46676e+03   -2.32394e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58002e+04    7.33932e+05    1.13695e+06   -7.81752e+04   -9.43217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28539e+04   -7.31857e+06    1.49869e+06   -5.81988e+06    1.06726e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09081e+02   -2.24541e+02    1.99563e+01    5.98076e-06


DD  step 48529999  vol min/aver 0.720  load imb.: force  3.5%  pme mesh/force 0.574
           Step           Time
       48530000    97060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41507e+04    1.23497e+05    8.19312e+04    7.30509e+03   -2.35245e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54699e+04    7.33101e+05    1.13550e+06   -7.82128e+04   -9.43104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32658e+04   -7.31856e+06    1.50406e+06   -5.81450e+06    1.06743e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10188e+02   -2.24757e+02   -3.68641e+01    5.93017e-06


DD  step 48534999  vol min/aver 0.744  load imb.: force  3.4%  pme mesh/force 0.555
           Step           Time
       48535000    97070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36285e+04    1.23206e+05    8.21250e+04    7.37689e+03   -2.31013e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55002e+04    7.33112e+05    1.13401e+06   -7.83050e+04   -9.43012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27888e+04   -7.31978e+06    1.50484e+06   -5.81494e+06    1.06759e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10349e+02   -2.25286e+02   -3.08308e+00    5.90181e-06


DD  step 48539999  vol min/aver 0.730  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       48540000    97080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38898e+04    1.23141e+05    8.21589e+04    7.16016e+03   -2.31116e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57485e+04    7.32289e+05    1.12916e+06   -7.81640e+04   -9.42005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32185e+04   -7.31456e+06    1.50442e+06   -5.81014e+06    1.06775e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10263e+02   -2.24477e+02   -7.02392e+01    5.96988e-06


DD  step 48544999  vol min/aver 0.716  load imb.: force  4.7%  pme mesh/force 0.560
           Step           Time
       48545000    97090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36382e+04    1.22662e+05    8.19043e+04    7.51821e+03   -2.30379e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57728e+04    7.34280e+05    1.13204e+06   -7.81841e+04   -9.42810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30018e+04   -7.31851e+06    1.50573e+06   -5.81278e+06    1.06793e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10533e+02   -2.24592e+02   -4.07593e+01    5.93928e-06


DD  step 48549999  vol min/aver 0.709  load imb.: force  4.5%  pme mesh/force 0.587
           Step           Time
       48550000    97100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38162e+04    1.23102e+05    8.22861e+04    7.40822e+03   -2.31610e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53386e+04    7.31951e+05    1.13689e+06   -7.81747e+04   -9.43403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32353e+04   -7.32134e+06    1.50410e+06   -5.81723e+06    1.06811e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10198e+02   -2.24538e+02   -1.07480e+01    5.92944e-06


DD  step 48554999  vol min/aver 0.719  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       48555000    97110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27006e+04    1.24261e+05    8.22828e+04    7.44440e+03   -2.33249e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59570e+04    7.33003e+05    1.13409e+06   -7.82672e+04   -9.42865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31924e+04   -7.31731e+06    1.50280e+06   -5.81451e+06    1.06828e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09929e+02   -2.25069e+02    1.64886e-01    5.91487e-06


DD  step 48559999  vol min/aver 0.697  load imb.: force  3.3%  pme mesh/force 0.563
           Step           Time
       48560000    97120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31524e+04    1.22822e+05    8.21761e+04    7.60862e+03   -2.33905e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57217e+04    7.32470e+05    1.14023e+06   -7.82429e+04   -9.43474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30470e+04   -7.31915e+06    1.50444e+06   -5.81470e+06    1.06844e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10267e+02   -2.24930e+02    5.18527e+01    5.99616e-06


DD  step 48564999  vol min/aver 0.715  load imb.: force  2.3%  pme mesh/force 0.561
           Step           Time
       48565000    97130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32727e+04    1.23875e+05    8.16275e+04    7.14251e+03   -2.30696e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56621e+04    7.33526e+05    1.14032e+06   -7.82330e+04   -9.44104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28982e+04   -7.32402e+06    1.50265e+06   -5.82137e+06    1.06862e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09898e+02   -2.24873e+02    1.06845e+01    5.91150e-06


DD  step 48569999  vol min/aver 0.720  load imb.: force  2.3%  pme mesh/force 0.546
           Step           Time
       48570000    97140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41743e+04    1.22582e+05    8.22508e+04    7.42896e+03   -2.32051e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56853e+04    7.33970e+05    1.13886e+06   -7.82151e+04   -9.43103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34190e+04   -7.31408e+06    1.50620e+06   -5.80788e+06    1.06879e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10630e+02   -2.24770e+02    1.65955e+01    5.94249e-06


DD  step 48574999  vol min/aver 0.690  load imb.: force  3.3%  pme mesh/force 0.564
           Step           Time
       48575000    97150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41042e+04    1.22599e+05    8.24711e+04    7.33615e+03   -2.35281e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55833e+04    7.33495e+05    1.13201e+06   -7.81713e+04   -9.42416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31713e+04   -7.31508e+06    1.50317e+06   -5.81191e+06    1.06895e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10005e+02   -2.24519e+02   -5.66186e+01    5.97263e-06


DD  step 48579999  vol min/aver 0.742  load imb.: force  3.9%  pme mesh/force 0.564
           Step           Time
       48580000    97160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36381e+04    1.22709e+05    8.19965e+04    7.26418e+03   -2.34001e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57794e+04    7.32841e+05    1.13521e+06   -7.81884e+04   -9.43203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28631e+04   -7.32132e+06    1.50061e+06   -5.82071e+06    1.06912e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09477e+02   -2.24617e+02   -2.02256e+01    5.99187e-06


DD  step 48584999  vol min/aver 0.692  load imb.: force  2.7%  pme mesh/force 0.559
           Step           Time
       48585000    97170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32603e+04    1.22796e+05    8.19215e+04    7.43729e+03   -2.33531e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52291e+04    7.32784e+05    1.13840e+06   -7.81764e+04   -9.43676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29988e+04   -7.32347e+06    1.50229e+06   -5.82118e+06    1.06928e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09823e+02   -2.24548e+02   -5.78020e+01    5.96140e-06


DD  step 48589999  vol min/aver 0.714  load imb.: force  2.1%  pme mesh/force 0.553
           Step           Time
       48590000    97180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30644e+04    1.23162e+05    8.22919e+04    7.47634e+03   -2.30961e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.61302e+04    7.32802e+05    1.13217e+06   -7.81724e+04   -9.42870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30420e+04   -7.31983e+06    1.50056e+06   -5.81927e+06    1.06946e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09467e+02   -2.24525e+02   -3.61962e+01    5.93734e-06


DD  step 48594999  vol min/aver 0.703  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       48595000    97190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35187e+04    1.23395e+05    8.17951e+04    7.39416e+03   -2.30590e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57059e+04    7.32528e+05    1.13878e+06   -7.82328e+04   -9.43392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31305e+04   -7.31896e+06    1.50505e+06   -5.81391e+06    1.06963e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10393e+02   -2.24871e+02    1.76957e+01    5.95605e-06


DD  step 48599999  vol min/aver 0.730  load imb.: force  4.0%  pme mesh/force 0.587
           Step           Time
       48600000    97200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35894e+04    1.23366e+05    8.17812e+04    7.41852e+03   -2.30036e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56686e+04    7.32822e+05    1.14186e+06   -7.82042e+04   -9.43454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31765e+04   -7.31606e+06    1.50526e+06   -5.81080e+06    1.06979e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10436e+02   -2.24707e+02    1.05847e+02    5.95844e-06


DD  step 48604999  vol min/aver 0.717  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       48605000    97210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29771e+04    1.23960e+05    8.15133e+04    7.28094e+03   -2.32283e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55661e+04    7.33994e+05    1.13908e+06   -7.82137e+04   -9.43625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32872e+04   -7.32003e+06    1.50281e+06   -5.81722e+06    1.06997e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09931e+02   -2.24762e+02   -1.31455e+01    5.97820e-06


DD  step 48609999  vol min/aver 0.690  load imb.: force  2.7%  pme mesh/force 0.558
           Step           Time
       48610000    97220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31886e+04    1.22322e+05    8.19915e+04    7.36574e+03   -2.30757e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56485e+04    7.34145e+05    1.14115e+06   -7.81861e+04   -9.43573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29842e+04   -7.31819e+06    1.50100e+06   -5.81719e+06    1.07015e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09557e+02   -2.24603e+02    5.10785e+01    5.99446e-06


DD  step 48614999  vol min/aver 0.722  load imb.: force  3.8%  pme mesh/force 0.568
           Step           Time
       48615000    97230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36526e+04    1.23877e+05    8.20672e+04    7.57887e+03   -2.31429e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54316e+04    7.32649e+05    1.13229e+06   -7.81356e+04   -9.42240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31245e+04   -7.31300e+06    1.50391e+06   -5.80909e+06    1.07032e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10158e+02   -2.24314e+02   -8.40155e+01    5.96571e-06


DD  step 48619999  vol min/aver 0.719  load imb.: force  4.1%  pme mesh/force 0.569
           Step           Time
       48620000    97240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35203e+04    1.24100e+05    8.19997e+04    7.23889e+03   -2.32833e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51753e+04    7.32564e+05    1.14145e+06   -7.82235e+04   -9.43510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29466e+04   -7.31761e+06    1.50291e+06   -5.81470e+06    1.07047e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09952e+02   -2.24818e+02    3.07421e+01    5.93199e-06


DD  step 48624999  vol min/aver 0.721  load imb.: force  3.9%  pme mesh/force 0.562
           Step           Time
       48625000    97250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39877e+04    1.22511e+05    8.17663e+04    7.36573e+03   -2.31846e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54710e+04    7.32224e+05    1.13565e+06   -7.81643e+04   -9.42925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28533e+04   -7.31876e+06    1.50080e+06   -5.81797e+06    1.07065e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09516e+02   -2.24478e+02   -6.53895e+01    5.93893e-06

Writing checkpoint, step 48626800 at Tue Jan 17 14:02:32 2023



DD  step 48629999  vol min/aver 0.734  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       48630000    97260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37165e+04    1.23123e+05    8.16413e+04    7.26397e+03   -2.31563e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53471e+04    7.32303e+05    1.13664e+06   -7.81547e+04   -9.43370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30876e+04   -7.32188e+06    1.50307e+06   -5.81881e+06    1.07082e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09985e+02   -2.24423e+02   -3.20392e+01    5.96984e-06


DD  step 48634999  vol min/aver 0.708  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       48635000    97270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36216e+04    1.23265e+05    8.21852e+04    7.41036e+03   -2.32803e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54742e+04    7.33625e+05    1.13726e+06   -7.81307e+04   -9.43399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33482e+04   -7.31922e+06    1.50907e+06   -5.81015e+06    1.07098e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11221e+02   -2.24285e+02    3.06396e-01    6.00165e-06


DD  step 48639999  vol min/aver 0.712  load imb.: force  4.4%  pme mesh/force 0.588
           Step           Time
       48640000    97280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34663e+04    1.23220e+05    8.21917e+04    7.28553e+03   -2.33040e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56718e+04    7.34005e+05    1.13269e+06   -7.81195e+04   -9.42171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28351e+04   -7.31177e+06    1.50284e+06   -5.80893e+06    1.07115e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09937e+02   -2.24222e+02   -3.97066e+01    5.92657e-06


DD  step 48644999  vol min/aver 0.702  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       48645000    97290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38041e+04    1.23473e+05    8.14038e+04    7.25628e+03   -2.32862e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56737e+04    7.32790e+05    1.13576e+06   -7.81660e+04   -9.42721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30302e+04   -7.31547e+06    1.50084e+06   -5.81463e+06    1.07133e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09524e+02   -2.24488e+02    1.37095e+01    5.97847e-06


DD  step 48649999  vol min/aver 0.714  load imb.: force  3.2%  pme mesh/force 0.579
           Step           Time
       48650000    97300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37134e+04    1.24006e+05    8.23088e+04    7.40205e+03   -2.32264e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53539e+04    7.32270e+05    1.13320e+06   -7.82860e+04   -9.42949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29609e+04   -7.31978e+06    1.50356e+06   -5.81622e+06    1.07150e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10086e+02   -2.25177e+02   -3.60615e+01    5.93800e-06


DD  step 48654999  vol min/aver 0.719  load imb.: force  3.0%  pme mesh/force 0.561
           Step           Time
       48655000    97310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32759e+04    1.23388e+05    8.23618e+04    7.27940e+03   -2.31343e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55337e+04    7.31997e+05    1.13407e+06   -7.82339e+04   -9.42922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31813e+04   -7.31949e+06    1.50408e+06   -5.81541e+06    1.07166e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10193e+02   -2.24878e+02   -2.80335e+01    5.94807e-06


DD  step 48659999  vol min/aver 0.714  load imb.: force  3.9%  pme mesh/force 0.572
           Step           Time
       48660000    97320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34559e+04    1.23791e+05    8.18388e+04    7.26850e+03   -2.30844e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55727e+04    7.33233e+05    1.13765e+06   -7.82532e+04   -9.43402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27410e+04   -7.31981e+06    1.50106e+06   -5.81875e+06    1.07184e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09569e+02   -2.24989e+02   -3.93655e+00    5.91296e-06


DD  step 48664999  vol min/aver 0.697  load imb.: force  3.8%  pme mesh/force 0.564
           Step           Time
       48665000    97330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34278e+04    1.24514e+05    8.17911e+04    7.47438e+03   -2.33863e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56406e+04    7.32575e+05    1.13930e+06   -7.83043e+04   -9.43206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29328e+04   -7.31610e+06    1.50620e+06   -5.80989e+06    1.07200e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10631e+02   -2.25282e+02    6.71476e+01    5.98762e-06


DD  step 48669999  vol min/aver 0.709  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       48670000    97340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36859e+04    1.23634e+05    8.22183e+04    7.19579e+03   -2.38445e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56351e+04    7.31839e+05    1.14019e+06   -7.82613e+04   -9.44045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29756e+04   -7.32519e+06    1.50186e+06   -5.82332e+06    1.07218e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09735e+02   -2.25035e+02    2.77507e+00    5.92873e-06


DD  step 48674999  vol min/aver 0.721  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       48675000    97350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31455e+04    1.22935e+05    8.20268e+04    7.45103e+03   -2.32556e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58277e+04    7.33230e+05    1.13394e+06   -7.81571e+04   -9.42812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27807e+04   -7.31820e+06    1.49704e+06   -5.82116e+06    1.07235e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08740e+02   -2.24437e+02   -3.45631e+01    5.93399e-06


DD  step 48679999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.548
           Step           Time
       48680000    97360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27657e+04    1.23809e+05    8.24289e+04    7.29089e+03   -2.33962e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57630e+04    7.33529e+05    1.13320e+06   -7.82077e+04   -9.43185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32203e+04   -7.32145e+06    1.50210e+06   -5.81935e+06    1.07251e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09784e+02   -2.24728e+02   -2.69502e+01    5.92408e-06


DD  step 48684999  vol min/aver 0.726  load imb.: force  2.4%  pme mesh/force 0.551
           Step           Time
       48685000    97370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31649e+04    1.24375e+05    8.20564e+04    7.48520e+03   -2.30990e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57123e+04    7.33196e+05    1.13724e+06   -7.81619e+04   -9.43424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28288e+04   -7.31944e+06    1.50160e+06   -5.81783e+06    1.07269e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09682e+02   -2.24464e+02    3.88845e+01    6.01580e-06


DD  step 48689999  vol min/aver 0.742  load imb.: force  3.4%  pme mesh/force 0.568
           Step           Time
       48690000    97380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34865e+04    1.22886e+05    8.17895e+04    7.29306e+03   -2.32412e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59294e+04    7.31933e+05    1.13749e+06   -7.82573e+04   -9.43350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28757e+04   -7.32131e+06    1.50272e+06   -5.81860e+06    1.07285e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09911e+02   -2.25012e+02    3.58246e+01    6.05305e-06


DD  step 48694999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       48695000    97390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34302e+04    1.23231e+05    8.22560e+04    7.45669e+03   -2.33380e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58919e+04    7.32724e+05    1.13318e+06   -7.82118e+04   -9.42230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30900e+04   -7.31259e+06    1.50371e+06   -5.80888e+06    1.07302e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10117e+02   -2.24751e+02    1.20551e+01    5.96004e-06


DD  step 48699999  vol min/aver 0.725  load imb.: force  2.8%  pme mesh/force 0.549
           Step           Time
       48700000    97400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33055e+04    1.23096e+05    8.24268e+04    7.48830e+03   -2.33255e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57858e+04    7.32622e+05    1.13766e+06   -7.81512e+04   -9.43320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29287e+04   -7.31935e+06    1.50044e+06   -5.81892e+06    1.07319e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09442e+02   -2.24403e+02   -2.11779e+01    5.94495e-06


DD  step 48704999  vol min/aver 0.729  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       48705000    97410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31276e+04    1.24527e+05    8.23210e+04    7.47889e+03   -2.30150e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55051e+04    7.33113e+05    1.13897e+06   -7.82351e+04   -9.43198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30534e+04   -7.31513e+06    1.50751e+06   -5.80762e+06    1.07336e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10900e+02   -2.24885e+02    7.02409e+01    5.96607e-06


DD  step 48709999  vol min/aver 0.720  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       48710000    97420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32391e+04    1.24318e+05    8.19581e+04    7.24496e+03   -2.34253e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58926e+04    7.32596e+05    1.13160e+06   -7.81367e+04   -9.42556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27789e+04   -7.31750e+06    1.50458e+06   -5.81292e+06    1.07354e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10295e+02   -2.24320e+02   -5.21388e+00    5.98961e-06


DD  step 48714999  vol min/aver 0.738  load imb.: force  2.7%  pme mesh/force 0.556
           Step           Time
       48715000    97430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36359e+04    1.23497e+05    8.20764e+04    7.66489e+03   -2.33041e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55280e+04    7.31675e+05    1.13575e+06   -7.83159e+04   -9.43290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31468e+04   -7.32155e+06    1.50281e+06   -5.81873e+06    1.07369e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09932e+02   -2.25349e+02    2.67015e+00    5.94216e-06


DD  step 48719999  vol min/aver 0.728  load imb.: force  2.8%  pme mesh/force 0.550
           Step           Time
       48720000    97440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37821e+04    1.23519e+05    8.21298e+04    7.38811e+03   -2.31808e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56767e+04    7.32608e+05    1.13867e+06   -7.82997e+04   -9.43364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29637e+04   -7.31839e+06    1.50067e+06   -5.81771e+06    1.07387e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09490e+02   -2.25256e+02    6.58042e+01    5.92661e-06


DD  step 48724999  vol min/aver 0.716  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       48725000    97450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32154e+04    1.22523e+05    8.25920e+04    7.21179e+03   -2.30619e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57721e+04    7.33833e+05    1.13609e+06   -7.81670e+04   -9.43390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31236e+04   -7.32077e+06    1.50180e+06   -5.81897e+06    1.07404e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09723e+02   -2.24494e+02   -1.99016e+01    5.95033e-06


DD  step 48729999  vol min/aver 0.707  load imb.: force  2.9%  pme mesh/force 0.550
           Step           Time
       48730000    97460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34327e+04    1.23096e+05    8.24435e+04    7.44192e+03   -2.29853e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55773e+04    7.32584e+05    1.14068e+06   -7.82000e+04   -9.43518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26602e+04   -7.31845e+06    1.50191e+06   -5.81654e+06    1.07421e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09745e+02   -2.24683e+02    3.37052e+01    5.92775e-06


DD  step 48734999  vol min/aver 0.715  load imb.: force  3.7%  pme mesh/force 0.562
           Step           Time
       48735000    97470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39768e+04    1.24097e+05    8.23775e+04    7.27852e+03   -2.33037e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51457e+04    7.32922e+05    1.13793e+06   -7.81286e+04   -9.43275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29806e+04   -7.31747e+06    1.50453e+06   -5.81294e+06    1.07438e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10285e+02   -2.24274e+02   -1.57608e+01    5.97474e-06


DD  step 48739999  vol min/aver 0.721  load imb.: force  3.2%  pme mesh/force 0.557
           Step           Time
       48740000    97480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40782e+04    1.23163e+05    8.26438e+04    7.42211e+03   -2.34801e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55827e+04    7.32682e+05    1.13544e+06   -7.81540e+04   -9.43088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30664e+04   -7.31843e+06    1.50379e+06   -5.81464e+06    1.07455e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10133e+02   -2.24419e+02   -2.60695e+01    6.05741e-06


DD  step 48744999  vol min/aver 0.743  load imb.: force  2.8%  pme mesh/force 0.545
           Step           Time
       48745000    97490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31511e+04    1.23849e+05    8.20982e+04    7.37432e+03   -2.31756e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58425e+04    7.32467e+05    1.13551e+06   -7.80985e+04   -9.42673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27144e+04   -7.31500e+06    1.49982e+06   -5.81519e+06    1.07471e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09313e+02   -2.24101e+02    4.52713e+00    5.98879e-06


DD  step 48749999  vol min/aver 0.728  load imb.: force  5.3%  pme mesh/force 0.590
           Step           Time
       48750000    97500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34356e+04    1.23921e+05    8.19528e+04    7.18376e+03   -2.32756e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57534e+04    7.32514e+05    1.13644e+06   -7.81352e+04   -9.42870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29489e+04   -7.31596e+06    1.50594e+06   -5.81002e+06    1.07489e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10577e+02   -2.24312e+02   -1.06807e+00    6.02628e-06


DD  step 48754999  vol min/aver 0.720  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       48755000    97510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28661e+04    1.24023e+05    8.20971e+04    7.40326e+03   -2.33314e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55634e+04    7.33664e+05    1.13405e+06   -7.81118e+04   -9.42438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31025e+04   -7.31306e+06    1.50276e+06   -5.81030e+06    1.07506e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09919e+02   -2.24177e+02   -9.45706e+00    5.91562e-06


DD  step 48759999  vol min/aver 0.713  load imb.: force  2.3%  pme mesh/force 0.555
           Step           Time
       48760000    97520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35010e+04    1.23301e+05    8.15002e+04    7.17561e+03   -2.32963e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56935e+04    7.31802e+05    1.13704e+06   -7.81854e+04   -9.43024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33258e+04   -7.31838e+06    1.50135e+06   -5.81703e+06    1.07522e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09630e+02   -2.24600e+02    1.53885e+01    5.96490e-06

Writing checkpoint, step 48762400 at Tue Jan 17 14:17:32 2023



DD  step 48764999  vol min/aver 0.711  load imb.: force  2.8%  pme mesh/force 0.553
           Step           Time
       48765000    97530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38581e+04    1.23478e+05    8.23067e+04    7.45677e+03   -2.30518e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55407e+04    7.32740e+05    1.13424e+06   -7.81571e+04   -9.42603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31496e+04   -7.31447e+06    1.50540e+06   -5.80907e+06    1.07540e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10465e+02   -2.24437e+02   -2.91513e+01    5.98262e-06


DD  step 48769999  vol min/aver 0.717  load imb.: force  3.0%  pme mesh/force 0.559
           Step           Time
       48770000    97540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29474e+04    1.22184e+05    8.24422e+04    7.35270e+03   -2.32975e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57203e+04    7.33509e+05    1.13902e+06   -7.82568e+04   -9.43895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30971e+04   -7.32423e+06    1.50486e+06   -5.81937e+06    1.07556e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10354e+02   -2.25009e+02    1.18535e+01    5.93928e-06


DD  step 48774999  vol min/aver 0.738  load imb.: force  2.3%  pme mesh/force 0.548
           Step           Time
       48775000    97550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33594e+04    1.23264e+05    8.20134e+04    7.38359e+03   -2.32298e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58131e+04    7.32779e+05    1.14225e+06   -7.82890e+04   -9.43848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27900e+04   -7.32035e+06    1.50695e+06   -5.81340e+06    1.07574e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10784e+02   -2.25194e+02    9.36891e+01    5.89348e-06


DD  step 48779999  vol min/aver 0.726  load imb.: force  3.1%  pme mesh/force 0.562
           Step           Time
       48780000    97560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38968e+04    1.23126e+05    8.22629e+04    7.26247e+03   -2.36717e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57515e+04    7.34319e+05    1.14030e+06   -7.81943e+04   -9.43806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29899e+04   -7.32001e+06    1.50551e+06   -5.81450e+06    1.07591e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10488e+02   -2.24650e+02    1.67318e+01    5.93957e-06


DD  step 48784999  vol min/aver 0.717  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       48785000    97570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37424e+04    1.23052e+05    8.19515e+04    7.55031e+03   -2.29320e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52723e+04    7.31815e+05    1.13835e+06   -7.81351e+04   -9.42934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27611e+04   -7.31591e+06    1.50725e+06   -5.80865e+06    1.07607e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10847e+02   -2.24311e+02   -1.56351e+01    5.99345e-06


DD  step 48789999  vol min/aver 0.718  load imb.: force  2.2%  pme mesh/force 0.548
           Step           Time
       48790000    97580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33960e+04    1.23954e+05    8.20327e+04    7.41337e+03   -2.30646e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54853e+04    7.32346e+05    1.13922e+06   -7.82083e+04   -9.43702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31147e+04   -7.32133e+06    1.50547e+06   -5.81586e+06    1.07625e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10480e+02   -2.24731e+02    1.82849e+00    5.89574e-06


DD  step 48794999  vol min/aver 0.713  load imb.: force  2.4%  pme mesh/force 0.561
           Step           Time
       48795000    97590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33039e+04    1.23690e+05    8.22847e+04    7.31064e+03   -2.31390e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55141e+04    7.32776e+05    1.13363e+06   -7.81322e+04   -9.42469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31212e+04   -7.31433e+06    1.50146e+06   -5.81287e+06    1.07643e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09652e+02   -2.24294e+02    2.09406e+00    5.91051e-06


DD  step 48799999  vol min/aver 0.733  load imb.: force 36.7%  pme mesh/force 0.754
           Step           Time
       48800000    97600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27371e+04    1.22393e+05    8.20648e+04    7.40563e+03   -2.32787e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60428e+04    7.34037e+05    1.13708e+06   -7.82105e+04   -9.43248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34442e+04   -7.31877e+06    1.50021e+06   -5.81856e+06    1.07659e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09395e+02   -2.24743e+02    2.66488e+01    5.98391e-06


DD  step 48804999  vol min/aver 0.736  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       48805000    97610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38497e+04    1.23490e+05    8.19229e+04    7.56120e+03   -2.30334e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59953e+04    7.33664e+05    1.13535e+06   -7.82326e+04   -9.43128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29540e+04   -7.31775e+06    1.50167e+06   -5.81608e+06    1.07677e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09696e+02   -2.24871e+02    5.77992e+00    5.96431e-06


DD  step 48809999  vol min/aver 0.721  load imb.: force  3.3%  pme mesh/force 0.554
           Step           Time
       48810000    97620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35791e+04    1.22718e+05    8.24220e+04    7.59106e+03   -2.31101e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54396e+04    7.33207e+05    1.13731e+06   -7.81800e+04   -9.43333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27425e+04   -7.31961e+06    1.50312e+06   -5.81649e+06    1.07692e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09995e+02   -2.24568e+02   -3.14501e+01    5.93201e-06


DD  step 48814999  vol min/aver 0.741  load imb.: force  2.6%  pme mesh/force 0.546
           Step           Time
       48815000    97630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32745e+04    1.23485e+05    8.26045e+04    7.21316e+03   -2.33443e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54597e+04    7.33352e+05    1.13343e+06   -7.81272e+04   -9.42501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30756e+04   -7.31458e+06    1.50152e+06   -5.81306e+06    1.07710e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09664e+02   -2.24265e+02   -4.54496e+01    5.93119e-06


DD  step 48819999  vol min/aver 0.717  load imb.: force  3.2%  pme mesh/force 0.549
           Step           Time
       48820000    97640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33790e+04    1.23464e+05    8.19477e+04    7.25211e+03   -2.29611e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57199e+04    7.32973e+05    1.13938e+06   -7.82849e+04   -9.43556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27082e+04   -7.31998e+06    1.50162e+06   -5.81836e+06    1.07727e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09684e+02   -2.25171e+02    1.66390e+01    5.96109e-06


DD  step 48824999  vol min/aver 0.748  load imb.: force  3.2%  pme mesh/force 0.546
           Step           Time
       48825000    97650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31562e+04    1.23239e+05    8.19725e+04    7.30470e+03   -2.31445e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55643e+04    7.33710e+05    1.13914e+06   -7.81500e+04   -9.43753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29702e+04   -7.32177e+06    1.50189e+06   -5.81987e+06    1.07743e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09742e+02   -2.24396e+02    1.65650e+01    5.92283e-06


DD  step 48829999  vol min/aver 0.728  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       48830000    97660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35264e+04    1.23171e+05    8.18798e+04    7.23947e+03   -2.29015e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55515e+04    7.33682e+05    1.13440e+06   -7.82416e+04   -9.42722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33106e+04   -7.31560e+06    1.50564e+06   -5.80996e+06    1.07760e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10514e+02   -2.24922e+02   -2.28485e+00    6.00270e-06


DD  step 48834999  vol min/aver 0.739  load imb.: force  3.1%  pme mesh/force 0.565
           Step           Time
       48835000    97670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35719e+04    1.24044e+05    8.22362e+04    7.35330e+03   -2.34316e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56937e+04    7.33074e+05    1.13733e+06   -7.82780e+04   -9.43300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31984e+04   -7.31821e+06    1.50515e+06   -5.81306e+06    1.07777e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10414e+02   -2.25131e+02    9.88033e+00    5.98214e-06


DD  step 48839999  vol min/aver 0.747  load imb.: force  3.3%  pme mesh/force 0.557
           Step           Time
       48840000    97680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37787e+04    1.23429e+05    8.18756e+04    7.18992e+03   -2.30094e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54622e+04    7.33920e+05    1.13328e+06   -7.82474e+04   -9.42913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30844e+04   -7.31836e+06    1.50527e+06   -5.81309e+06    1.07794e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10439e+02   -2.24955e+02   -1.58060e+01    5.90629e-06


DD  step 48844999  vol min/aver 0.743  load imb.: force  3.5%  pme mesh/force 0.573
           Step           Time
       48845000    97690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32169e+04    1.23216e+05    8.17338e+04    7.54492e+03   -2.29639e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53865e+04    7.33411e+05    1.13811e+06   -7.81582e+04   -9.43540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30121e+04   -7.32089e+06    1.50370e+06   -5.81720e+06    1.07810e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10114e+02   -2.24443e+02    2.15725e+01    5.93149e-06


DD  step 48849999  vol min/aver 0.734  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       48850000    97700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31894e+04    1.23110e+05    8.16480e+04    7.39350e+03   -2.30693e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55655e+04    7.33763e+05    1.13897e+06   -7.81798e+04   -9.43102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29565e+04   -7.31567e+06    1.49898e+06   -5.81669e+06    1.07827e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09141e+02   -2.24567e+02   -3.31012e+00    5.99682e-06


DD  step 48854999  vol min/aver 0.733  load imb.: force  3.6%  pme mesh/force 0.570
           Step           Time
       48855000    97710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36442e+04    1.23039e+05    8.19130e+04    7.26566e+03   -2.34144e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57636e+04    7.33934e+05    1.13850e+06   -7.82049e+04   -9.43949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27362e+04   -7.32432e+06    1.50130e+06   -5.82302e+06    1.07845e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09619e+02   -2.24712e+02    9.63742e+00    5.91853e-06


DD  step 48859999  vol min/aver 0.739  load imb.: force  3.1%  pme mesh/force 0.552
           Step           Time
       48860000    97720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41419e+04    1.23896e+05    8.16535e+04    7.34054e+03   -2.34401e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53054e+04    7.32295e+05    1.13587e+06   -7.80825e+04   -9.42498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34620e+04   -7.31253e+06    1.50885e+06   -5.80368e+06    1.07860e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11177e+02   -2.24009e+02    1.42575e+01    5.96265e-06


DD  step 48864999  vol min/aver 0.730  load imb.: force  3.7%  pme mesh/force 0.569
           Step           Time
       48865000    97730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33022e+04    1.22905e+05    8.26271e+04    7.36057e+03   -2.33315e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59064e+04    7.33007e+05    1.13670e+06   -7.81389e+04   -9.42979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26975e+04   -7.31676e+06    1.50178e+06   -5.81498e+06    1.07879e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09719e+02   -2.24333e+02    2.75772e+01    5.97690e-06


DD  step 48869999  vol min/aver 0.740  load imb.: force  2.9%  pme mesh/force 0.548
           Step           Time
       48870000    97740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34558e+04    1.23470e+05    8.21898e+04    7.17367e+03   -2.34043e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59370e+04    7.32862e+05    1.14097e+06   -7.82738e+04   -9.43717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28301e+04   -7.31996e+06    1.50665e+06   -5.81330e+06    1.07896e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10723e+02   -2.25107e+02    5.34567e+01    6.01603e-06


DD  step 48874999  vol min/aver 0.733  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       48875000    97750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.46320e+04    1.23588e+05    8.17008e+04    7.31882e+03   -2.30521e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54825e+04    7.34139e+05    1.13821e+06   -7.81724e+04   -9.43538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32341e+04   -7.31830e+06    1.50175e+06   -5.81656e+06    1.07913e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09711e+02   -2.24525e+02   -1.23682e+01    5.86433e-06


DD  step 48879999  vol min/aver 0.738  load imb.: force  2.8%  pme mesh/force 0.554
           Step           Time
       48880000    97760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35118e+04    1.23302e+05    8.23129e+04    7.37256e+03   -2.33262e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57238e+04    7.33743e+05    1.14129e+06   -7.81968e+04   -9.43635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28034e+04   -7.31782e+06    1.50558e+06   -5.81223e+06    1.07929e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10503e+02   -2.24665e+02    3.76240e+01    5.92975e-06


DD  step 48884999  vol min/aver 0.732  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       48885000    97770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28721e+04    1.23197e+05    8.22184e+04    7.53741e+03   -2.32678e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53533e+04    7.33480e+05    1.13637e+06   -7.83115e+04   -9.43423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27821e+04   -7.32200e+06    1.50082e+06   -5.82117e+06    1.07946e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09521e+02   -2.25324e+02   -3.04879e+01    5.98343e-06


DD  step 48889999  vol min/aver 0.749  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       48890000    97780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29090e+04    1.23171e+05    8.21750e+04    7.41894e+03   -2.32335e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54204e+04    7.34178e+05    1.13312e+06   -7.81696e+04   -9.42814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29812e+04   -7.31816e+06    1.50446e+06   -5.81370e+06    1.07964e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10272e+02   -2.24509e+02   -2.74484e+01    6.01577e-06


DD  step 48894999  vol min/aver 0.740  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       48895000    97790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27486e+04    1.22792e+05    8.23608e+04    7.39735e+03   -2.35440e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57427e+04    7.34008e+05    1.13983e+06   -7.81914e+04   -9.43326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32316e+04   -7.31688e+06    1.50259e+06   -5.81429e+06    1.07981e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09885e+02   -2.24634e+02    4.87790e+01    5.96327e-06

Writing checkpoint, step 48898150 at Tue Jan 17 14:32:32 2023



DD  step 48899999  vol min/aver 0.730  load imb.: force  3.9%  pme mesh/force 0.565
           Step           Time
       48900000    97800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36148e+04    1.22885e+05    8.20647e+04    7.21076e+03   -2.32848e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59201e+04    7.33037e+05    1.13429e+06   -7.81398e+04   -9.42780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32882e+04   -7.31692e+06    1.50479e+06   -5.81213e+06    1.07997e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10338e+02   -2.24338e+02   -6.39783e+00    5.99494e-06


DD  step 48904999  vol min/aver 0.730  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       48905000    97810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36467e+04    1.23342e+05    8.20045e+04    7.39705e+03   -2.30808e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54481e+04    7.33631e+05    1.13812e+06   -7.81578e+04   -9.43113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32609e+04   -7.31552e+06    1.50210e+06   -5.81342e+06    1.08015e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09785e+02   -2.24441e+02   -7.75569e+00    5.90263e-06


DD  step 48909999  vol min/aver 0.747  load imb.: force  2.8%  pme mesh/force 0.551
           Step           Time
       48910000    97820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32049e+04    1.22698e+05    8.17298e+04    7.27086e+03   -2.33852e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58673e+04    7.34292e+05    1.13664e+06   -7.82053e+04   -9.43449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27399e+04   -7.32164e+06    1.49768e+06   -5.82396e+06    1.08032e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08873e+02   -2.24714e+02    1.41619e+01    5.95941e-06


DD  step 48914999  vol min/aver 0.739  load imb.: force  3.3%  pme mesh/force 0.558
           Step           Time
       48915000    97830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36254e+04    1.23628e+05    8.19359e+04    7.54517e+03   -2.31515e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55654e+04    7.33014e+05    1.13677e+06   -7.82362e+04   -9.43519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28188e+04   -7.32167e+06    1.50395e+06   -5.81772e+06    1.08049e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10167e+02   -2.24891e+02   -1.78136e+01    5.89057e-06


DD  step 48919999  vol min/aver 0.724  load imb.: force  4.1%  pme mesh/force 0.583
           Step           Time
       48920000    97840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36752e+04    1.23727e+05    8.21651e+04    7.53687e+03   -2.32642e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57558e+04    7.32672e+05    1.13507e+06   -7.81417e+04   -9.42805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31352e+04   -7.31571e+06    1.49903e+06   -5.81668e+06    1.08066e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09151e+02   -2.24349e+02    1.28160e+01    5.95535e-06


DD  step 48924999  vol min/aver 0.751  load imb.: force  2.6%  pme mesh/force 0.550
           Step           Time
       48925000    97850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36431e+04    1.23829e+05    8.23373e+04    7.56412e+03   -2.33371e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56009e+04    7.32988e+05    1.13369e+06   -7.81451e+04   -9.42293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.37499e+04   -7.31101e+06    1.50342e+06   -5.80760e+06    1.08082e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10056e+02   -2.24368e+02   -1.96967e+01    5.95700e-06


DD  step 48929999  vol min/aver 0.741  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       48930000    97860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39785e+04    1.22886e+05    8.22746e+04    7.46038e+03   -2.35996e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54065e+04    7.33237e+05    1.13695e+06   -7.82153e+04   -9.43265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29983e+04   -7.31927e+06    1.50417e+06   -5.81510e+06    1.08100e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10212e+02   -2.24771e+02   -2.04544e+01    5.98726e-06


DD  step 48934999  vol min/aver 0.738  load imb.: force  2.9%  pme mesh/force 0.541
           Step           Time
       48935000    97870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34973e+04    1.23271e+05    8.22612e+04    7.54495e+03   -2.32599e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57233e+04    7.34736e+05    1.13319e+06   -7.82600e+04   -9.42858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30945e+04   -7.31679e+06    1.50423e+06   -5.81256e+06    1.08118e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10223e+02   -2.25028e+02    2.27699e+00    5.94493e-06


DD  step 48939999  vol min/aver 0.746  load imb.: force  3.7%  pme mesh/force 0.564
           Step           Time
       48940000    97880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38482e+04    1.23823e+05    8.23188e+04    7.18532e+03   -2.29131e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53271e+04    7.33711e+05    1.13140e+06   -7.82591e+04   -9.42573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29041e+04   -7.31638e+06    1.50065e+06   -5.81573e+06    1.08135e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09486e+02   -2.25022e+02   -4.57031e+01    5.92495e-06


DD  step 48944999  vol min/aver 0.751  load imb.: force  2.9%  pme mesh/force 0.562
           Step           Time
       48945000    97890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35114e+04    1.23518e+05    8.23409e+04    7.34481e+03   -2.33451e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53301e+04    7.33738e+05    1.13658e+06   -7.81692e+04   -9.43248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30428e+04   -7.31859e+06    1.50543e+06   -5.81317e+06    1.08151e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10470e+02   -2.24507e+02   -3.80409e+01    6.03355e-06


DD  step 48949999  vol min/aver 0.735  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       48950000    97900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32380e+04    1.23118e+05    8.20221e+04    7.40262e+03   -2.32768e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54979e+04    7.33680e+05    1.13588e+06   -7.82633e+04   -9.43195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31523e+04   -7.31950e+06    1.50431e+06   -5.81519e+06    1.08167e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10240e+02   -2.25047e+02    9.83281e+00    5.90113e-06


DD  step 48954999  vol min/aver 0.739  load imb.: force  2.5%  pme mesh/force 0.558
           Step           Time
       48955000    97910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34348e+04    1.24015e+05    8.26140e+04    7.51176e+03   -2.33985e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57051e+04    7.34780e+05    1.13783e+06   -7.81841e+04   -9.43771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29436e+04   -7.32046e+06    1.50102e+06   -5.81944e+06    1.08185e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09563e+02   -2.24592e+02    4.04485e+00    5.98738e-06


DD  step 48959999  vol min/aver 0.743  load imb.: force  2.8%  pme mesh/force 0.555
           Step           Time
       48960000    97920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33595e+04    1.23506e+05    8.25869e+04    7.50242e+03   -2.33473e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55295e+04    7.34514e+05    1.13757e+06   -7.81937e+04   -9.42743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30266e+04   -7.31138e+06    1.50184e+06   -5.80954e+06    1.08202e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09731e+02   -2.24647e+02    3.05980e+01    5.92598e-06


DD  step 48964999  vol min/aver 0.729  load imb.: force  3.2%  pme mesh/force 0.558
           Step           Time
       48965000    97930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34291e+04    1.23218e+05    8.21567e+04    7.55632e+03   -2.31462e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57836e+04    7.33914e+05    1.13736e+06   -7.82271e+04   -9.42796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29289e+04   -7.31299e+06    1.50266e+06   -5.81033e+06    1.08218e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09900e+02   -2.24839e+02    2.59466e+01    5.95561e-06


DD  step 48969999  vol min/aver 0.750  load imb.: force  2.6%  pme mesh/force 0.548
           Step           Time
       48970000    97940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31164e+04    1.22325e+05    8.23692e+04    7.58154e+03   -2.29149e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56897e+04    7.33828e+05    1.14036e+06   -7.82826e+04   -9.43920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30669e+04   -7.32205e+06    1.49964e+06   -5.82241e+06    1.08235e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09277e+02   -2.25157e+02    5.62019e+01    5.93124e-06


DD  step 48974999  vol min/aver 0.739  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       48975000    97950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31319e+04    1.22536e+05    8.22075e+04    7.32512e+03   -2.31706e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57163e+04    7.33517e+05    1.13592e+06   -7.82178e+04   -9.42858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31868e+04   -7.31643e+06    1.50185e+06   -5.81458e+06    1.08252e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09732e+02   -2.24785e+02    4.20288e-01    5.90700e-06


DD  step 48979999  vol min/aver 0.747  load imb.: force  2.2%  pme mesh/force 0.553
           Step           Time
       48980000    97960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39482e+04    1.23736e+05    8.21760e+04    7.47064e+03   -2.33211e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52784e+04    7.34477e+05    1.13464e+06   -7.81725e+04   -9.43018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32788e+04   -7.31666e+06    1.50326e+06   -5.81340e+06    1.08268e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10024e+02   -2.24526e+02   -4.05673e+01    5.99086e-06


DD  step 48984999  vol min/aver 0.736  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       48985000    97970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35388e+04    1.23185e+05    8.21901e+04    7.69777e+03   -2.32744e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58721e+04    7.33512e+05    1.14450e+06   -7.81528e+04   -9.43670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31471e+04   -7.31449e+06    1.50464e+06   -5.80984e+06    1.08285e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10309e+02   -2.24413e+02    1.01558e+02    5.98004e-06


DD  step 48989999  vol min/aver 0.740  load imb.: force  3.0%  pme mesh/force 0.553
           Step           Time
       48990000    97980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38752e+04    1.23550e+05    8.23188e+04    7.48631e+03   -2.36755e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55183e+04    7.33472e+05    1.13435e+06   -7.82213e+04   -9.42695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33174e+04   -7.31496e+06    1.50465e+06   -5.81031e+06    1.08302e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10310e+02   -2.24805e+02   -3.18899e+01    5.96160e-06


DD  step 48994999  vol min/aver 0.728  load imb.: force  3.1%  pme mesh/force 0.555
           Step           Time
       48995000    97990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31296e+04    1.23153e+05    8.14222e+04    7.30588e+03   -2.35435e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53042e+04    7.33494e+05    1.13812e+06   -7.82442e+04   -9.43729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28639e+04   -7.32428e+06    1.50061e+06   -5.82367e+06    1.08318e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09478e+02   -2.24937e+02    6.22113e+00    5.94756e-06


DD  step 48999999  vol min/aver 0.742  load imb.: force  2.3%  pme mesh/force 0.550
           Step           Time
       49000000    98000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30671e+04    1.22503e+05    8.25131e+04    7.12766e+03   -2.29120e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57213e+04    7.34444e+05    1.13999e+06   -7.82520e+04   -9.43485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30704e+04   -7.31758e+06    1.50252e+06   -5.81505e+06    1.08336e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09872e+02   -2.24982e+02    5.35465e+01    5.97348e-06


DD  step 49004999  vol min/aver 0.734  load imb.: force  3.8%  pme mesh/force 0.600
           Step           Time
       49005000    98010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36087e+04    1.23276e+05    8.24401e+04    7.46763e+03   -2.34212e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51511e+04    7.34183e+05    1.13612e+06   -7.81441e+04   -9.42870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31093e+04   -7.31492e+06    1.50382e+06   -5.81109e+06    1.08353e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10140e+02   -2.24363e+02   -3.44414e+00    5.95237e-06


DD  step 49009999  vol min/aver 0.741  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       49010000    98020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32542e+04    1.23470e+05    8.19192e+04    7.48018e+03   -2.32363e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59532e+04    7.33388e+05    1.13487e+06   -7.80866e+04   -9.42688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30009e+04   -7.31487e+06    1.50340e+06   -5.81147e+06    1.08370e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10052e+02   -2.24033e+02    2.41735e+01    5.94283e-06


DD  step 49014999  vol min/aver 0.744  load imb.: force  2.5%  pme mesh/force 0.550
           Step           Time
       49015000    98030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33632e+04    1.23354e+05    8.23631e+04    7.54400e+03   -2.35143e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54151e+04    7.33044e+05    1.13624e+06   -7.81516e+04   -9.43328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30853e+04   -7.32054e+06    1.50238e+06   -5.81816e+06    1.08386e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09841e+02   -2.24405e+02   -1.13522e+00    5.95497e-06


DD  step 49019999  vol min/aver 0.748  load imb.: force  3.5%  pme mesh/force 0.549
           Step           Time
       49020000    98040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32451e+04    1.23180e+05    8.20938e+04    7.25626e+03   -2.33962e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55643e+04    7.33124e+05    1.14009e+06   -7.82425e+04   -9.43437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28259e+04   -7.31863e+06    1.50333e+06   -5.81530e+06    1.08403e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10038e+02   -2.24927e+02    5.90856e+01    5.88449e-06


DD  step 49024999  vol min/aver 0.743  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       49025000    98050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34032e+04    1.23607e+05    8.22220e+04    7.29563e+03   -2.32049e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58888e+04    7.33807e+05    1.13374e+06   -7.81521e+04   -9.42600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32712e+04   -7.31412e+06    1.50421e+06   -5.80991e+06    1.08420e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10219e+02   -2.24409e+02   -1.48826e+01    5.92186e-06


DD  step 49029999  vol min/aver 0.737  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       49030000    98060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32120e+04    1.24013e+05    8.21132e+04    7.32565e+03   -2.29346e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57757e+04    7.33554e+05    1.13174e+06   -7.81713e+04   -9.42044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31711e+04   -7.31064e+06    1.50426e+06   -5.80638e+06    1.08436e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10231e+02   -2.24518e+02   -7.50740e+00    5.98614e-06

Writing checkpoint, step 49033900 at Tue Jan 17 14:47:32 2023



DD  step 49034999  vol min/aver 0.723  load imb.: force  4.1%  pme mesh/force 0.580
           Step           Time
       49035000    98070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31696e+04    1.22665e+05    8.25708e+04    7.41894e+03   -2.34902e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54962e+04    7.33072e+05    1.13516e+06   -7.81939e+04   -9.42817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31418e+04   -7.31715e+06    1.50515e+06   -5.81201e+06    1.08453e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10413e+02   -2.24648e+02    1.15071e+00    5.88366e-06


DD  step 49039999  vol min/aver 0.726  load imb.: force  2.5%  pme mesh/force 0.550
           Step           Time
       49040000    98080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31019e+04    1.24011e+05    8.25688e+04    7.42313e+03   -2.33351e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58614e+04    7.33063e+05    1.13516e+06   -7.81548e+04   -9.42405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31469e+04   -7.31121e+06    1.50312e+06   -5.80809e+06    1.08471e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09994e+02   -2.24424e+02    3.59315e+01    5.93823e-06


DD  step 49044999  vol min/aver 0.753  load imb.: force  1.8%  pme mesh/force 0.546
           Step           Time
       49045000    98090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35255e+04    1.23868e+05    8.24823e+04    7.40179e+03   -2.33327e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57468e+04    7.34079e+05    1.13379e+06   -7.82294e+04   -9.42754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32599e+04   -7.31495e+06    1.50148e+06   -5.81347e+06    1.08488e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09656e+02   -2.24852e+02    8.64337e+00    5.91067e-06


DD  step 49049999  vol min/aver 0.738  load imb.: force  2.2%  pme mesh/force 0.552
           Step           Time
       49050000    98100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36976e+04    1.23670e+05    8.23692e+04    7.16535e+03   -2.32016e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56753e+04    7.32074e+05    1.13391e+06   -7.81468e+04   -9.42538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30114e+04   -7.31516e+06    1.50058e+06   -5.81458e+06    1.08504e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09470e+02   -2.24378e+02   -2.54644e+01    5.97611e-06


DD  step 49054999  vol min/aver 0.739  load imb.: force  3.4%  pme mesh/force 0.554
           Step           Time
       49055000    98110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31244e+04    1.23741e+05    8.21651e+04    7.64362e+03   -2.32029e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56989e+04    7.32735e+05    1.13899e+06   -7.82009e+04   -9.43315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29080e+04   -7.31755e+06    1.50478e+06   -5.81277e+06    1.08522e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10337e+02   -2.24688e+02    5.76729e+01    6.02906e-06


DD  step 49059999  vol min/aver 0.740  load imb.: force  2.7%  pme mesh/force 0.541
           Step           Time
       49060000    98120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34449e+04    1.24142e+05    8.26859e+04    7.37962e+03   -2.34535e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56765e+04    7.33254e+05    1.13879e+06   -7.81754e+04   -9.43086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30898e+04   -7.31403e+06    1.50617e+06   -5.80786e+06    1.08539e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10623e+02   -2.24542e+02    4.37004e+00    5.95357e-06


DD  step 49064999  vol min/aver 0.734  load imb.: force  2.3%  pme mesh/force 0.572
           Step           Time
       49065000    98130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35869e+04    1.23730e+05    8.23778e+04    7.24047e+03   -2.32940e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58927e+04    7.31983e+05    1.13241e+06   -7.81249e+04   -9.42432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35446e+04   -7.31498e+06    1.50494e+06   -5.81004e+06    1.08554e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10370e+02   -2.24252e+02   -1.93600e+01    5.96139e-06


DD  step 49069999  vol min/aver 0.735  load imb.: force  3.4%  pme mesh/force 0.571
           Step           Time
       49070000    98140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28341e+04    1.23144e+05    8.23340e+04    7.23378e+03   -2.34995e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54518e+04    7.33493e+05    1.13676e+06   -7.81440e+04   -9.43262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27069e+04   -7.32031e+06    1.50396e+06   -5.81635e+06    1.08571e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10167e+02   -2.24362e+02    1.95541e+01    5.91842e-06


DD  step 49074999  vol min/aver 0.737  load imb.: force  2.7%  pme mesh/force 0.561
           Step           Time
       49075000    98150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38590e+04    1.24385e+05    8.21730e+04    7.42821e+03   -2.31449e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55834e+04    7.32298e+05    1.13580e+06   -7.81340e+04   -9.42538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29680e+04   -7.31217e+06    1.50270e+06   -5.80946e+06    1.08590e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09909e+02   -2.24305e+02    8.66931e+00    5.97616e-06


DD  step 49079999  vol min/aver 0.720  load imb.: force  2.0%  pme mesh/force 0.556
           Step           Time
       49080000    98160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30023e+04    1.22248e+05    8.24521e+04    7.60692e+03   -2.32841e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57097e+04    7.34226e+05    1.13886e+06   -7.82171e+04   -9.43136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30440e+04   -7.31572e+06    1.50568e+06   -5.81004e+06    1.08605e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10522e+02   -2.24782e+02    5.08505e+01    5.90844e-06


DD  step 49084999  vol min/aver 0.726  load imb.: force  2.4%  pme mesh/force 0.550
           Step           Time
       49085000    98170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35314e+04    1.21333e+05    8.24237e+04    7.30733e+03   -2.32508e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55232e+04    7.34669e+05    1.13877e+06   -7.82933e+04   -9.44202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30718e+04   -7.32694e+06    1.50070e+06   -5.82624e+06    1.08622e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09495e+02   -2.25219e+02   -9.57733e+00    5.89316e-06


DD  step 49089999  vol min/aver 0.747  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       49090000    98180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34112e+04    1.23821e+05    8.26201e+04    7.64030e+03   -2.37171e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57309e+04    7.32493e+05    1.14052e+06   -7.81520e+04   -9.43235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34343e+04   -7.31455e+06    1.50432e+06   -5.81023e+06    1.08639e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10241e+02   -2.24408e+02    6.32872e+01    5.91940e-06


DD  step 49094999  vol min/aver 0.734  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       49095000    98190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36114e+04    1.23633e+05    8.21705e+04    7.33024e+03   -2.34857e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56491e+04    7.33438e+05    1.13447e+06   -7.81363e+04   -9.42689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30359e+04   -7.31517e+06    1.50506e+06   -5.81011e+06    1.08656e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10395e+02   -2.24318e+02   -4.84151e+00    6.01167e-06


DD  step 49099999  vol min/aver 0.732  load imb.: force  3.2%  pme mesh/force 0.578
           Step           Time
       49100000    98200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33764e+04    1.22451e+05    8.28353e+04    7.31825e+03   -2.35121e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56903e+04    7.35407e+05    1.13710e+06   -7.81275e+04   -9.43325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31014e+04   -7.31761e+06    1.50358e+06   -5.81403e+06    1.08673e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10091e+02   -2.24267e+02   -1.64666e+01    5.92144e-06


DD  step 49104999  vol min/aver 0.731  load imb.: force  3.4%  pme mesh/force 0.574
           Step           Time
       49105000    98210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32449e+04    1.23361e+05    8.24514e+04    7.24987e+03   -2.33718e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57919e+04    7.34297e+05    1.13643e+06   -7.81492e+04   -9.42962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31617e+04   -7.31515e+06    1.50533e+06   -5.80982e+06    1.08691e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10451e+02   -2.24392e+02    1.81751e+01    5.99439e-06


DD  step 49109999  vol min/aver 0.739  load imb.: force  3.1%  pme mesh/force 0.566
           Step           Time
       49110000    98220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33844e+04    1.22797e+05    8.20903e+04    7.23438e+03   -2.33069e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54374e+04    7.33145e+05    1.14349e+06   -7.81446e+04   -9.44357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30107e+04   -7.32442e+06    1.50276e+06   -5.82167e+06    1.08707e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09920e+02   -2.24366e+02    3.09430e+01    5.87105e-06


DD  step 49114999  vol min/aver 0.723  load imb.: force  3.2%  pme mesh/force 0.581
           Step           Time
       49115000    98230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39928e+04    1.23810e+05    8.20145e+04    7.30419e+03   -2.34902e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54674e+04    7.33248e+05    1.13663e+06   -7.82041e+04   -9.43041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33581e+04   -7.31628e+06    1.50570e+06   -5.81059e+06    1.08724e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10526e+02   -2.24707e+02    1.98485e+01    5.92693e-06


DD  step 49119999  vol min/aver 0.725  load imb.: force  3.5%  pme mesh/force 0.569
           Step           Time
       49120000    98240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37671e+04    1.23029e+05    8.25376e+04    7.51757e+03   -2.32941e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57066e+04    7.33447e+05    1.14055e+06   -7.82712e+04   -9.43340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31858e+04   -7.31522e+06    1.50667e+06   -5.80855e+06    1.08740e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10726e+02   -2.25092e+02    8.31061e+01    5.91707e-06


DD  step 49124999  vol min/aver 0.740  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       49125000    98250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30624e+04    1.23961e+05    8.19694e+04    7.56540e+03   -2.33688e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56314e+04    7.34274e+05    1.13695e+06   -7.82136e+04   -9.43006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30160e+04   -7.31522e+06    1.50430e+06   -5.81092e+06    1.08758e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10238e+02   -2.24761e+02    2.06896e+01    5.90805e-06


DD  step 49129999  vol min/aver 0.741  load imb.: force  2.5%  pme mesh/force 0.545
           Step           Time
       49130000    98260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39294e+04    1.23003e+05    8.27848e+04    7.49089e+03   -2.33778e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57135e+04    7.32939e+05    1.13430e+06   -7.81942e+04   -9.42366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30789e+04   -7.31200e+06    1.50169e+06   -5.81031e+06    1.08775e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09699e+02   -2.24650e+02   -2.42237e+01    5.91325e-06


DD  step 49134999  vol min/aver 0.738  load imb.: force  2.2%  pme mesh/force 0.558
           Step           Time
       49135000    98270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34681e+04    1.24284e+05    8.22548e+04    7.48744e+03   -2.31884e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53926e+04    7.32177e+05    1.13337e+06   -7.81721e+04   -9.42793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30575e+04   -7.31780e+06    1.50598e+06   -5.81181e+06    1.08791e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10586e+02   -2.24523e+02   -5.11326e+01    5.90764e-06


DD  step 49139999  vol min/aver 0.729  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       49140000    98280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31822e+04    1.23730e+05    8.23419e+04    7.66297e+03   -2.36347e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.51300e+04    7.32821e+05    1.13697e+06   -7.81780e+04   -9.43401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29766e+04   -7.32101e+06    1.50252e+06   -5.81849e+06    1.08808e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09871e+02   -2.24557e+02   -1.73018e+01    5.95290e-06


DD  step 49144999  vol min/aver 0.746  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       49145000    98290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37495e+04    1.23614e+05    8.20319e+04    7.44278e+03   -2.32694e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56883e+04    7.32586e+05    1.13465e+06   -7.82328e+04   -9.42615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30715e+04   -7.31482e+06    1.50073e+06   -5.81409e+06    1.08825e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09501e+02   -2.24871e+02   -8.00200e+00    5.89896e-06


DD  step 49149999  vol min/aver 0.729  load imb.: force  3.9%  pme mesh/force 0.558
           Step           Time
       49150000    98300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39261e+04    1.23269e+05    8.23889e+04    7.51634e+03   -2.31955e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57297e+04    7.31719e+05    1.13368e+06   -7.81354e+04   -9.42284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34267e+04   -7.31252e+06    1.50692e+06   -5.80560e+06    1.08842e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10778e+02   -2.24312e+02   -2.26121e+01    5.92573e-06


DD  step 49154999  vol min/aver 0.741  load imb.: force  3.1%  pme mesh/force 0.593
           Step           Time
       49155000    98310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35455e+04    1.23400e+05    8.21027e+04    7.36986e+03   -2.33867e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54177e+04    7.32636e+05    1.13641e+06   -7.81824e+04   -9.43529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29944e+04   -7.32298e+06    1.49888e+06   -5.82410e+06    1.08860e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09120e+02   -2.24582e+02   -4.93364e+01    5.88762e-06


DD  step 49159999  vol min/aver 0.733  load imb.: force  3.4%  pme mesh/force 0.533
           Step           Time
       49160000    98320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27412e+04    1.23336e+05    8.23199e+04    7.69341e+03   -2.31322e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.61861e+04    7.33951e+05    1.14015e+06   -7.82016e+04   -9.43343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29720e+04   -7.31542e+06    1.49826e+06   -5.81716e+06    1.08877e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08991e+02   -2.24693e+02    6.80271e+01    5.92878e-06


DD  step 49164999  vol min/aver 0.730  load imb.: force  4.0%  pme mesh/force 0.576
           Step           Time
       49165000    98330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33717e+04    1.22579e+05    8.25327e+04    7.38533e+03   -2.34061e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58622e+04    7.33560e+05    1.13940e+06   -7.81876e+04   -9.43988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24878e+04   -7.32429e+06    1.50116e+06   -5.82313e+06    1.08894e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09591e+02   -2.24612e+02    4.39512e+01    5.86156e-06

Writing checkpoint, step 49169350 at Tue Jan 17 15:02:32 2023



DD  step 49169999  vol min/aver 0.733  load imb.: force  3.1%  pme mesh/force 0.567
           Step           Time
       49170000    98340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37870e+04    1.23943e+05    8.22009e+04    7.40702e+03   -2.33427e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55440e+04    7.32730e+05    1.13975e+06   -7.82490e+04   -9.43069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28676e+04   -7.31406e+06    1.50604e+06   -5.80802e+06    1.08910e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10597e+02   -2.24964e+02    5.34075e+01    5.88736e-06


DD  step 49174999  vol min/aver 0.727  load imb.: force  4.8%  pme mesh/force 0.579
           Step           Time
       49175000    98350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33328e+04    1.22817e+05    8.19964e+04    7.45803e+03   -2.34053e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59674e+04    7.33979e+05    1.13963e+06   -7.82727e+04   -9.43464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29763e+04   -7.31816e+06    1.50406e+06   -5.81411e+06    1.08928e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10188e+02   -2.25100e+02    1.77881e+01    5.86379e-06


DD  step 49179999  vol min/aver 0.720  load imb.: force  2.9%  pme mesh/force 0.559
           Step           Time
       49180000    98360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38751e+04    1.23384e+05    8.25056e+04    7.51661e+03   -2.31888e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57411e+04    7.32455e+05    1.13964e+06   -7.81644e+04   -9.42895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29928e+04   -7.31219e+06    1.50219e+06   -5.81000e+06    1.08945e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09803e+02   -2.24479e+02    7.34035e+01    5.84260e-06


DD  step 49184999  vol min/aver 0.735  load imb.: force  2.1%  pme mesh/force 0.549
           Step           Time
       49185000    98370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35941e+04    1.22671e+05    8.23223e+04    7.40990e+03   -2.32053e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57174e+04    7.32259e+05    1.13819e+06   -7.81948e+04   -9.43413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28037e+04   -7.32056e+06    1.49997e+06   -5.82060e+06    1.08961e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09344e+02   -2.24653e+02   -3.95578e+01    5.88234e-06


DD  step 49189999  vol min/aver 0.736  load imb.: force  3.5%  pme mesh/force 0.572
           Step           Time
       49190000    98380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38779e+04    1.23476e+05    8.18887e+04    7.26758e+03   -2.31702e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54179e+04    7.31735e+05    1.13338e+06   -7.81523e+04   -9.42709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26874e+04   -7.31869e+06    1.49999e+06   -5.81870e+06    1.08978e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09349e+02   -2.24410e+02   -7.17670e+01    5.89517e-06


DD  step 49194999  vol min/aver 0.723  load imb.: force  2.7%  pme mesh/force 0.552
           Step           Time
       49195000    98390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38938e+04    1.23350e+05    8.21691e+04    7.19047e+03   -2.30875e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55965e+04    7.32198e+05    1.13511e+06   -7.82827e+04   -9.43137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.24360e+04   -7.32080e+06    1.50446e+06   -5.81634e+06    1.08995e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10271e+02   -2.25158e+02   -1.90914e+01    5.95815e-06


DD  step 49199999  vol min/aver 0.729  load imb.: force  2.7%  pme mesh/force 0.557
           Step           Time
       49200000    98400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35155e+04    1.23317e+05    8.22391e+04    7.44249e+03   -2.32972e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54824e+04    7.32874e+05    1.13308e+06   -7.82366e+04   -9.42624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30412e+04   -7.31678e+06    1.50348e+06   -5.81330e+06    1.09012e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10069e+02   -2.24894e+02   -3.23678e+01    5.85437e-06


DD  step 49204999  vol min/aver 0.734  load imb.: force  2.8%  pme mesh/force 0.557
           Step           Time
       49205000    98410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32091e+04    1.23821e+05    8.24214e+04    7.40406e+03   -2.34578e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56253e+04    7.34428e+05    1.13491e+06   -7.82886e+04   -9.42986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30390e+04   -7.31674e+06    1.50282e+06   -5.81392e+06    1.09029e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09934e+02   -2.25192e+02    2.72079e+01    5.94633e-06


DD  step 49209999  vol min/aver 0.730  load imb.: force  3.5%  pme mesh/force 0.569
           Step           Time
       49210000    98420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33865e+04    1.23497e+05    8.23138e+04    7.36698e+03   -2.34944e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58238e+04    7.31826e+05    1.13252e+06   -7.81343e+04   -9.42583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31849e+04   -7.31754e+06    1.50596e+06   -5.81158e+06    1.09045e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10581e+02   -2.24306e+02   -5.57651e+01    5.90806e-06


DD  step 49214999  vol min/aver 0.723  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       49215000    98430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34648e+04    1.24133e+05    8.28150e+04    7.56564e+03   -2.33869e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56932e+04    7.32028e+05    1.14165e+06   -7.81014e+04   -9.42631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32800e+04   -7.30717e+06    1.49966e+06   -5.80751e+06    1.09062e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09282e+02   -2.24118e+02    4.26861e+01    5.92817e-06


DD  step 49219999  vol min/aver 0.733  load imb.: force  2.8%  pme mesh/force 0.558
           Step           Time
       49220000    98440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33931e+04    1.23880e+05    8.21685e+04    7.15997e+03   -2.34451e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56250e+04    7.32733e+05    1.13735e+06   -7.82068e+04   -9.43203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26798e+04   -7.31870e+06    1.50194e+06   -5.81676e+06    1.09079e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09750e+02   -2.24722e+02   -1.19138e+01    5.91818e-06


DD  step 49224999  vol min/aver 0.737  load imb.: force  2.2%  pme mesh/force 0.562
           Step           Time
       49225000    98450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30816e+04    1.23994e+05    8.25482e+04    7.24519e+03   -2.38079e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52634e+04    7.32789e+05    1.13335e+06   -7.81364e+04   -9.42335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31489e+04   -7.31387e+06    1.50366e+06   -5.81022e+06    1.09096e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10105e+02   -2.24318e+02   -4.34342e+01    5.90821e-06


DD  step 49229999  vol min/aver 0.747  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       49230000    98460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33618e+04    1.23771e+05    8.22894e+04    7.28364e+03   -2.36170e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56973e+04    7.33106e+05    1.13897e+06   -7.82427e+04   -9.43224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34022e+04   -7.31621e+06    1.50524e+06   -5.81096e+06    1.09113e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10433e+02   -2.24928e+02    5.37995e+01    5.93590e-06


DD  step 49234999  vol min/aver 0.732  load imb.: force  3.3%  pme mesh/force 0.559
           Step           Time
       49235000    98470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30796e+04    1.21982e+05    8.21393e+04    7.31383e+03   -2.34918e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.61035e+04    7.33587e+05    1.13525e+06   -7.81159e+04   -9.43105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28707e+04   -7.32033e+06    1.50307e+06   -5.81726e+06    1.09129e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09984e+02   -2.24201e+02    1.62389e+01    5.92203e-06


DD  step 49239999  vol min/aver 0.738  load imb.: force  3.2%  pme mesh/force 0.567
           Step           Time
       49240000    98480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35823e+04    1.22620e+05    8.24848e+04    7.25433e+03   -2.33701e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57156e+04    7.33665e+05    1.14298e+06   -7.82200e+04   -9.43687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31032e+04   -7.31705e+06    1.50115e+06   -5.81590e+06    1.09147e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09588e+02   -2.24798e+02    6.06874e+01    5.86804e-06


DD  step 49244999  vol min/aver 0.737  load imb.: force  2.4%  pme mesh/force 0.556
           Step           Time
       49245000    98490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36733e+04    1.22034e+05    8.23553e+04    7.40858e+03   -2.34017e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56326e+04    7.34045e+05    1.13513e+06   -7.81138e+04   -9.42512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31561e+04   -7.31320e+06    1.50275e+06   -5.81046e+06    1.09164e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09918e+02   -2.24189e+02   -1.82251e+01    5.91778e-06


DD  step 49249999  vol min/aver 0.723  load imb.: force  4.0%  pme mesh/force 0.570
           Step           Time
       49250000    98500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36649e+04    1.23973e+05    8.18161e+04    7.22828e+03   -2.33447e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54299e+04    7.32963e+05    1.13782e+06   -7.82274e+04   -9.43077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31260e+04   -7.31632e+06    1.50396e+06   -5.81236e+06    1.09181e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10167e+02   -2.24840e+02    2.21442e+01    5.91332e-06


DD  step 49254999  vol min/aver 0.732  load imb.: force  3.0%  pme mesh/force 0.553
           Step           Time
       49255000    98510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36173e+04    1.23235e+05    8.23787e+04    7.43860e+03   -2.34546e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57197e+04    7.33455e+05    1.13180e+06   -7.81528e+04   -9.42464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30703e+04   -7.31553e+06    1.50437e+06   -5.81115e+06    1.09199e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10253e+02   -2.24412e+02   -3.79062e+01    5.84719e-06


DD  step 49259999  vol min/aver 0.735  load imb.: force  4.6%  pme mesh/force 0.586
           Step           Time
       49260000    98520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35134e+04    1.24429e+05    8.16130e+04    7.27525e+03   -2.35655e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54951e+04    7.32122e+05    1.13895e+06   -7.82494e+04   -9.43821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28516e+04   -7.32378e+06    1.50303e+06   -5.82074e+06    1.09216e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09977e+02   -2.24967e+02    2.87568e+01    5.90699e-06


DD  step 49264999  vol min/aver 0.742  load imb.: force  4.4%  pme mesh/force 0.593
           Step           Time
       49265000    98530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34029e+04    1.22960e+05    8.23861e+04    7.44004e+03   -2.35902e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57641e+04    7.33346e+05    1.13510e+06   -7.82256e+04   -9.43204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29779e+04   -7.32048e+06    1.50312e+06   -5.81736e+06    1.09232e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09995e+02   -2.24830e+02   -7.52477e+00    5.90628e-06


DD  step 49269999  vol min/aver 0.746  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       49270000    98540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33380e+04    1.22919e+05    8.20029e+04    7.25751e+03   -2.33983e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56593e+04    7.32383e+05    1.13660e+06   -7.82187e+04   -9.42923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27782e+04   -7.31790e+06    1.50261e+06   -5.81529e+06    1.09248e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09889e+02   -2.24791e+02    1.73576e+01    5.85868e-06


DD  step 49274999  vol min/aver 0.722  load imb.: force  3.1%  pme mesh/force 0.551
           Step           Time
       49275000    98550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39877e+04    1.23331e+05    8.22663e+04    7.38970e+03   -2.36545e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55112e+04    7.32943e+05    1.13332e+06   -7.82309e+04   -9.42957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27783e+04   -7.31992e+06    1.49816e+06   -5.82177e+06    1.09266e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08972e+02   -2.24861e+02   -4.42805e+01    5.91418e-06


DD  step 49279999  vol min/aver 0.729  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       49280000    98560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36005e+04    1.24053e+05    8.22534e+04    7.44369e+03   -2.33254e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52965e+04    7.32467e+05    1.13354e+06   -7.80919e+04   -9.42508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31602e+04   -7.31468e+06    1.50411e+06   -5.81057e+06    1.09282e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10200e+02   -2.24063e+02   -5.51672e+01    5.82375e-06


DD  step 49284999  vol min/aver 0.724  load imb.: force  2.3%  pme mesh/force 0.549
           Step           Time
       49285000    98570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31344e+04    1.23214e+05    8.24170e+04    7.49751e+03   -2.34435e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57660e+04    7.33129e+05    1.14148e+06   -7.81845e+04   -9.43376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26903e+04   -7.31606e+06    1.50043e+06   -5.81563e+06    1.09299e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09439e+02   -2.24594e+02    2.44633e+01    5.91385e-06


DD  step 49289999  vol min/aver 0.716  load imb.: force  3.3%  pme mesh/force 0.577
           Step           Time
       49290000    98580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38291e+04    1.23024e+05    8.17109e+04    7.40654e+03   -2.32784e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52245e+04    7.33401e+05    1.13582e+06   -7.82684e+04   -9.43322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30938e+04   -7.32126e+06    1.49667e+06   -5.82458e+06    1.09316e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08665e+02   -2.25076e+02   -3.27240e+01    5.84321e-06


DD  step 49294999  vol min/aver 0.731  load imb.: force  2.4%  pme mesh/force 0.560
           Step           Time
       49295000    98590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37162e+04    1.24030e+05    8.22594e+04    7.42277e+03   -2.33877e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56508e+04    7.33801e+05    1.13518e+06   -7.81919e+04   -9.42871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29202e+04   -7.31531e+06    1.50283e+06   -5.81248e+06    1.09333e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09934e+02   -2.24637e+02   -1.18608e+01    5.87811e-06


DD  step 49299999  vol min/aver 0.710  load imb.: force  3.4%  pme mesh/force 0.565
           Step           Time
       49300000    98600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36476e+04    1.23189e+05    8.23030e+04    7.45676e+03   -2.36418e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57602e+04    7.35017e+05    1.13519e+06   -7.81942e+04   -9.43012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26030e+04   -7.31678e+06    1.50551e+06   -5.81127e+06    1.09349e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10488e+02   -2.24650e+02    1.46223e+01    5.88790e-06

Writing checkpoint, step 49304500 at Tue Jan 17 15:17:32 2023



DD  step 49304999  vol min/aver 0.740  load imb.: force  3.1%  pme mesh/force 0.552
           Step           Time
       49305000    98610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36166e+04    1.24129e+05    8.20793e+04    7.31152e+03   -2.30717e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53067e+04    7.32287e+05    1.12929e+06   -7.81766e+04   -9.42064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29300e+04   -7.31494e+06    1.50522e+06   -5.80972e+06    1.09366e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10427e+02   -2.24549e+02   -9.45549e+01    5.82980e-06


DD  step 49309999  vol min/aver 0.740  load imb.: force  2.8%  pme mesh/force 0.547
           Step           Time
       49310000    98620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39828e+04    1.23491e+05    8.22473e+04    7.20439e+03   -2.32964e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55841e+04    7.32631e+05    1.13673e+06   -7.82000e+04   -9.42650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29117e+04   -7.31321e+06    1.50347e+06   -5.80974e+06    1.09384e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10066e+02   -2.24683e+02    7.50816e+00    5.96984e-06


DD  step 49314999  vol min/aver 0.727  load imb.: force  3.5%  pme mesh/force 0.567
           Step           Time
       49315000    98630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38141e+04    1.23530e+05    8.26227e+04    7.43351e+03   -2.34014e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53915e+04    7.34323e+05    1.13499e+06   -7.81411e+04   -9.42516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29319e+04   -7.31167e+06    1.50419e+06   -5.80748e+06    1.09400e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10215e+02   -2.24345e+02   -2.33670e+01    5.90928e-06


DD  step 49319999  vol min/aver 0.738  load imb.: force  2.7%  pme mesh/force 0.553
           Step           Time
       49320000    98640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31972e+04    1.23940e+05    8.18231e+04    7.23680e+03   -2.33236e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56522e+04    7.33718e+05    1.13518e+06   -7.81718e+04   -9.43122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34111e+04   -7.31856e+06    1.50513e+06   -5.81342e+06    1.09417e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10410e+02   -2.24522e+02   -1.42912e+01    5.93933e-06


DD  step 49324999  vol min/aver 0.742  load imb.: force  2.4%  pme mesh/force 0.544
           Step           Time
       49325000    98650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29358e+04    1.22860e+05    8.22225e+04    7.31454e+03   -2.33480e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56564e+04    7.35048e+05    1.13006e+06   -7.81267e+04   -9.42393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29783e+04   -7.31632e+06    1.50189e+06   -5.81444e+06    1.09434e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09740e+02   -2.24263e+02   -5.24691e+01    5.91778e-06


DD  step 49329999  vol min/aver 0.709  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       49330000    98660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39769e+04    1.23756e+05    8.26074e+04    7.48864e+03   -2.35496e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56663e+04    7.33890e+05    1.13297e+06   -7.82352e+04   -9.42476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28029e+04   -7.31339e+06    1.50542e+06   -5.80797e+06    1.09450e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10468e+02   -2.24885e+02   -2.09469e+01    5.91202e-06


DD  step 49334999  vol min/aver 0.729  load imb.: force  3.0%  pme mesh/force 0.556
           Step           Time
       49335000    98670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37661e+04    1.23646e+05    8.24355e+04    7.67632e+03   -2.33906e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59868e+04    7.34542e+05    1.13291e+06   -7.81058e+04   -9.41989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33086e+04   -7.30712e+06    1.50542e+06   -5.80169e+06    1.09467e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10470e+02   -2.24143e+02   -4.86832e-01    5.87552e-06


DD  step 49339999  vol min/aver 0.728  load imb.: force  2.4%  pme mesh/force 0.557
           Step           Time
       49340000    98680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39442e+04    1.23771e+05    8.21244e+04    7.35481e+03   -2.31876e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55514e+04    7.33206e+05    1.13255e+06   -7.81685e+04   -9.42705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34453e+04   -7.31645e+06    1.49975e+06   -5.81670e+06    1.09485e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09300e+02   -2.24502e+02   -6.48709e+01    5.92240e-06


DD  step 49344999  vol min/aver 0.730  load imb.: force  2.9%  pme mesh/force 0.564
           Step           Time
       49345000    98690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35166e+04    1.23571e+05    8.25621e+04    7.52813e+03   -2.33091e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56586e+04    7.34333e+05    1.14062e+06   -7.81380e+04   -9.43170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29162e+04   -7.31245e+06    1.50707e+06   -5.80538e+06    1.09501e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10809e+02   -2.24327e+02    4.30927e+01    5.96525e-06


DD  step 49349999  vol min/aver 0.721  load imb.: force  2.7%  pme mesh/force 0.547
           Step           Time
       49350000    98700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35237e+04    1.23265e+05    8.23742e+04    7.47929e+03   -2.34899e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53573e+04    7.33663e+05    1.13586e+06   -7.82182e+04   -9.42891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32167e+04   -7.31588e+06    1.50562e+06   -5.81026e+06    1.09516e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10510e+02   -2.24787e+02   -3.75625e+01    5.90980e-06


DD  step 49354999  vol min/aver 0.726  load imb.: force  3.3%  pme mesh/force 0.569
           Step           Time
       49355000    98710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29638e+04    1.23484e+05    8.25117e+04    7.35064e+03   -2.34285e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57481e+04    7.35029e+05    1.13436e+06   -7.81390e+04   -9.42927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29065e+04   -7.31649e+06    1.50656e+06   -5.80993e+06    1.09535e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10704e+02   -2.24333e+02    2.38813e+01    5.94793e-06


DD  step 49359999  vol min/aver 0.729  load imb.: force  3.2%  pme mesh/force 0.562
           Step           Time
       49360000    98720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32986e+04    1.23305e+05    8.24439e+04    7.56651e+03   -2.33930e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56079e+04    7.34205e+05    1.13601e+06   -7.82202e+04   -9.43600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30712e+04   -7.32211e+06    1.50402e+06   -5.81809e+06    1.09552e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10180e+02   -2.24799e+02   -1.45911e+01    5.95300e-06


DD  step 49364999  vol min/aver 0.709  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       49365000    98730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35364e+04    1.23676e+05    8.22187e+04    7.29636e+03   -2.32705e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56664e+04    7.34104e+05    1.13779e+06   -7.81061e+04   -9.43033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32317e+04   -7.31419e+06    1.50658e+06   -5.80761e+06    1.09569e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10708e+02   -2.24145e+02    7.66283e+00    5.91544e-06


DD  step 49369999  vol min/aver 0.724  load imb.: force  2.6%  pme mesh/force 0.559
           Step           Time
       49370000    98740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36322e+04    1.24388e+05    8.25201e+04    7.26019e+03   -2.36490e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55303e+04    7.33820e+05    1.12938e+06   -7.81533e+04   -9.42036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31046e+04   -7.31253e+06    1.50370e+06   -5.80883e+06    1.09586e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10115e+02   -2.24415e+02    1.87100e+00    5.88773e-06


DD  step 49374999  vol min/aver 0.731  load imb.: force  3.6%  pme mesh/force 0.569
           Step           Time
       49375000    98750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37012e+04    1.22950e+05    8.20956e+04    7.37971e+03   -2.35286e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55946e+04    7.34068e+05    1.13546e+06   -7.81667e+04   -9.42989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30030e+04   -7.31732e+06    1.50295e+06   -5.81437e+06    1.09602e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09961e+02   -2.24492e+02   -3.16859e+01    5.95969e-06


DD  step 49379999  vol min/aver 0.738  load imb.: force  2.6%  pme mesh/force 0.578
           Step           Time
       49380000    98760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30710e+04    1.24106e+05    8.25532e+04    7.41050e+03   -2.32507e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54119e+04    7.34098e+05    1.13056e+06   -7.81307e+04   -9.42680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29648e+04   -7.31801e+06    1.50179e+06   -5.81622e+06    1.09619e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09720e+02   -2.24285e+02   -5.92865e+01    5.80127e-06


DD  step 49384999  vol min/aver 0.727  load imb.: force  2.5%  pme mesh/force 0.552
           Step           Time
       49385000    98770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28666e+04    1.24033e+05    8.24595e+04    7.35803e+03   -2.32098e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59354e+04    7.34525e+05    1.13140e+06   -7.80552e+04   -9.41896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30583e+04   -7.30859e+06    1.50105e+06   -5.80754e+06    1.09637e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09569e+02   -2.23853e+02   -2.51967e+01    5.92663e-06


DD  step 49389999  vol min/aver 0.721  load imb.: force  3.8%  pme mesh/force 0.572
           Step           Time
       49390000    98780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37029e+04    1.23439e+05    8.22533e+04    7.30809e+03   -2.31651e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52838e+04    7.33334e+05    1.13716e+06   -7.80844e+04   -9.43588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31456e+04   -7.32151e+06    1.50345e+06   -5.81806e+06    1.09655e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10062e+02   -2.24020e+02   -5.77162e+01    5.92008e-06


DD  step 49394999  vol min/aver 0.731  load imb.: force  2.5%  pme mesh/force 0.554
           Step           Time
       49395000    98790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34570e+04    1.22723e+05    8.26835e+04    7.22443e+03   -2.37448e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56400e+04    7.35124e+05    1.13893e+06   -7.82999e+04   -9.43814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28902e+04   -7.32151e+06    1.50039e+06   -5.82112e+06    1.09671e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09432e+02   -2.25257e+02    3.31110e+01    5.92970e-06


DD  step 49399999  vol min/aver 0.728  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       49400000    98800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33858e+04    1.23578e+05    8.23312e+04    7.37024e+03   -2.36046e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55165e+04    7.34801e+05    1.13856e+06   -7.82609e+04   -9.43198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25476e+04   -7.31576e+06    1.50266e+06   -5.81310e+06    1.09688e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09901e+02   -2.25033e+02    4.60989e+01    5.89266e-06


DD  step 49404999  vol min/aver 0.710  load imb.: force  3.4%  pme mesh/force 0.560
           Step           Time
       49405000    98810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32228e+04    1.23870e+05    8.29055e+04    7.48042e+03   -2.37623e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56374e+04    7.34470e+05    1.14024e+06   -7.82026e+04   -9.43421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29191e+04   -7.31544e+06    1.50300e+06   -5.81244e+06    1.09706e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09970e+02   -2.24698e+02    4.35238e+01    5.95020e-06


DD  step 49409999  vol min/aver 0.715  load imb.: force  2.1%  pme mesh/force 0.560
           Step           Time
       49410000    98820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36501e+04    1.23475e+05    8.21101e+04    7.51797e+03   -2.31928e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57358e+04    7.33781e+05    1.13333e+06   -7.80924e+04   -9.42439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31495e+04   -7.31293e+06    1.50132e+06   -5.81161e+06    1.09722e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09624e+02   -2.24066e+02   -4.49798e+01    5.95714e-06


DD  step 49414999  vol min/aver 0.714  load imb.: force  4.0%  pme mesh/force 0.580
           Step           Time
       49415000    98830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33984e+04    1.23363e+05    8.22957e+04    7.40087e+03   -2.31814e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53325e+04    7.33502e+05    1.13753e+06   -7.81717e+04   -9.43162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31423e+04   -7.31701e+06    1.50493e+06   -5.81208e+06    1.09740e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10368e+02   -2.24521e+02    2.80702e+01    5.89595e-06


DD  step 49419999  vol min/aver 0.711  load imb.: force  3.4%  pme mesh/force 0.565
           Step           Time
       49420000    98840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34023e+04    1.23209e+05    8.24711e+04    7.29261e+03   -2.32033e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56950e+04    7.34787e+05    1.13474e+06   -7.81359e+04   -9.42905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32621e+04   -7.31553e+06    1.50186e+06   -5.81367e+06    1.09756e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09735e+02   -2.24315e+02    2.17941e+01    5.89659e-06


DD  step 49424999  vol min/aver 0.739  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       49425000    98850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33215e+04    1.22526e+05    8.24931e+04    7.47247e+03   -2.33701e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57403e+04    7.33697e+05    1.13516e+06   -7.81495e+04   -9.42833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33385e+04   -7.31610e+06    1.50218e+06   -5.81391e+06    1.09772e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09801e+02   -2.24394e+02   -3.13080e+01    5.88724e-06


DD  step 49429999  vol min/aver 0.728  load imb.: force  3.0%  pme mesh/force 0.563
           Step           Time
       49430000    98860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.26963e+04    1.22582e+05    8.23598e+04    7.27376e+03   -2.31489e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55913e+04    7.33254e+05    1.14096e+06   -7.83028e+04   -9.44420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29350e+04   -7.32799e+06    1.50123e+06   -5.82676e+06    1.09789e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09605e+02   -2.25273e+02    3.98732e+01    5.80265e-06


DD  step 49434999  vol min/aver 0.718  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       49435000    98870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31356e+04    1.23094e+05    8.26009e+04    7.51582e+03   -2.33818e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55988e+04    7.33848e+05    1.13685e+06   -7.81683e+04   -9.43419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30340e+04   -7.32006e+06    1.50876e+06   -5.81130e+06    1.09806e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11158e+02   -2.24501e+02    1.17220e+01    5.92297e-06


DD  step 49439999  vol min/aver 0.720  load imb.: force  2.9%  pme mesh/force 0.550
           Step           Time
       49440000    98880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36946e+04    1.23143e+05    8.22157e+04    7.25640e+03   -2.34253e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53988e+04    7.33286e+05    1.13811e+06   -7.82792e+04   -9.43401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26558e+04   -7.31995e+06    1.50506e+06   -5.81489e+06    1.09822e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10394e+02   -2.25138e+02    1.23956e+01    5.89914e-06

Writing checkpoint, step 49440100 at Tue Jan 17 15:32:32 2023



DD  step 49444999  vol min/aver 0.722  load imb.: force  2.7%  pme mesh/force 0.547
           Step           Time
       49445000    98890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40632e+04    1.22941e+05    8.16981e+04    7.47108e+03   -2.33269e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56534e+04    7.32411e+05    1.13827e+06   -7.82295e+04   -9.43578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29152e+04   -7.32191e+06    1.49992e+06   -5.82199e+06    1.09841e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09335e+02   -2.24852e+02    2.24898e+01    5.88146e-06


DD  step 49449999  vol min/aver 0.711  load imb.: force  2.1%  pme mesh/force 0.554
           Step           Time
       49450000    98900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34781e+04    1.22655e+05    8.24109e+04    7.40348e+03   -2.33435e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55971e+04    7.33788e+05    1.13920e+06   -7.81550e+04   -9.43337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29150e+04   -7.31742e+06    1.50176e+06   -5.81566e+06    1.09858e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09714e+02   -2.24425e+02    3.62255e+01    5.89698e-06


DD  step 49454999  vol min/aver 0.702  load imb.: force  2.7%  pme mesh/force 0.551
           Step           Time
       49455000    98910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33109e+04    1.23657e+05    8.23713e+04    7.33840e+03   -2.30685e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56817e+04    7.32673e+05    1.13415e+06   -7.81441e+04   -9.42665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26719e+04   -7.31601e+06    1.50120e+06   -5.81481e+06    1.09874e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09598e+02   -2.24363e+02    1.29839e+01    5.90209e-06


DD  step 49459999  vol min/aver 0.715  load imb.: force  3.2%  pme mesh/force 0.557
           Step           Time
       49460000    98920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35597e+04    1.22828e+05    8.20830e+04    7.21315e+03   -2.32717e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56596e+04    7.33728e+05    1.13112e+06   -7.80676e+04   -9.42066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33353e+04   -7.31246e+06    1.49938e+06   -5.81308e+06    1.09890e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09224e+02   -2.23924e+02   -7.18767e+01    5.88175e-06


DD  step 49464999  vol min/aver 0.706  load imb.: force  3.0%  pme mesh/force 0.564
           Step           Time
       49465000    98930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41005e+04    1.22938e+05    8.17694e+04    7.42608e+03   -2.33115e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54295e+04    7.33692e+05    1.14134e+06   -7.81731e+04   -9.43653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.23701e+04   -7.31895e+06    1.50031e+06   -5.81864e+06    1.09907e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09415e+02   -2.24529e+02   -2.40167e+01    5.85241e-06


DD  step 49469999  vol min/aver 0.715  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       49470000    98940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33299e+04    1.22991e+05    8.23826e+04    7.25432e+03   -2.30839e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55288e+04    7.32993e+05    1.13508e+06   -7.82004e+04   -9.43114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27236e+04   -7.32014e+06    1.50359e+06   -5.81655e+06    1.09924e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10092e+02   -2.24686e+02   -2.85869e+01    5.89671e-06


DD  step 49474999  vol min/aver 0.726  load imb.: force  3.2%  pme mesh/force 0.582
           Step           Time
       49475000    98950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36009e+04    1.23297e+05    8.24206e+04    7.52678e+03   -2.30024e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56993e+04    7.33337e+05    1.13487e+06   -7.81986e+04   -9.42345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29674e+04   -7.31093e+06    1.50225e+06   -5.80868e+06    1.09942e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09815e+02   -2.24675e+02    9.69867e+00    5.91401e-06


DD  step 49479999  vol min/aver 0.736  load imb.: force  2.9%  pme mesh/force 0.556
           Step           Time
       49480000    98960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30688e+04    1.22905e+05    8.18578e+04    7.41543e+03   -2.33554e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58316e+04    7.33524e+05    1.13913e+06   -7.81359e+04   -9.43300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29903e+04   -7.31776e+06    1.50394e+06   -5.81383e+06    1.09958e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10164e+02   -2.24315e+02    5.40218e+01    5.90180e-06


DD  step 49484999  vol min/aver 0.713  load imb.: force  4.4%  pme mesh/force 0.582
           Step           Time
       49485000    98970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36621e+04    1.22566e+05    8.20488e+04    7.35430e+03   -2.32117e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55199e+04    7.34774e+05    1.13566e+06   -7.82054e+04   -9.42886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30787e+04   -7.31562e+06    1.50517e+06   -5.81045e+06    1.09974e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10417e+02   -2.24714e+02    1.70221e+01    5.87778e-06


DD  step 49489999  vol min/aver 0.727  load imb.: force  3.5%  pme mesh/force 0.561
           Step           Time
       49490000    98980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30900e+04    1.23982e+05    8.17957e+04    7.31518e+03   -2.33804e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54863e+04    7.33442e+05    1.13862e+06   -7.81898e+04   -9.43672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32237e+04   -7.32134e+06    1.50636e+06   -5.81498e+06    1.09992e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10663e+02   -2.24624e+02   -5.04648e+01    5.86266e-06


DD  step 49494999  vol min/aver 0.712  load imb.: force  2.4%  pme mesh/force 0.553
           Step           Time
       49495000    98990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32783e+04    1.23270e+05    8.24437e+04    7.57512e+03   -2.30550e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55951e+04    7.33460e+05    1.13893e+06   -7.82481e+04   -9.43335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30550e+04   -7.31705e+06    1.49934e+06   -5.81771e+06    1.10009e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09215e+02   -2.24959e+02    4.59282e+01    5.85750e-06


DD  step 49499999  vol min/aver 0.730  load imb.: force  2.8%  pme mesh/force 0.577
           Step           Time
       49500000    99000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36990e+04    1.22651e+05    8.20250e+04    7.40967e+03   -2.32611e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57428e+04    7.35223e+05    1.13111e+06   -7.81107e+04   -9.42739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27565e+04   -7.31815e+06    1.50571e+06   -5.81244e+06    1.10026e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10529e+02   -2.24171e+02   -2.40853e+01    5.91445e-06


DD  step 49504999  vol min/aver 0.723  load imb.: force  2.5%  pme mesh/force 0.561
           Step           Time
       49505000    99010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34630e+04    1.23233e+05    8.21704e+04    7.32479e+03   -2.32518e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.60474e+04    7.34460e+05    1.13544e+06   -7.82255e+04   -9.43022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28900e+04   -7.31667e+06    1.50558e+06   -5.81109e+06    1.10043e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10503e+02   -2.24829e+02    3.34779e+01    5.87896e-06


DD  step 49509999  vol min/aver 0.724  load imb.: force  2.5%  pme mesh/force 0.556
           Step           Time
       49510000    99020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32933e+04    1.22897e+05    8.23309e+04    7.32544e+03   -2.31996e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56653e+04    7.33279e+05    1.13681e+06   -7.82874e+04   -9.43432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31421e+04   -7.32107e+06    1.50520e+06   -5.81587e+06    1.10059e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10423e+02   -2.25185e+02   -5.47287e-01    5.88440e-06


DD  step 49514999  vol min/aver 0.717  load imb.: force  3.4%  pme mesh/force 0.566
           Step           Time
       49515000    99030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38961e+04    1.23831e+05    8.22779e+04    7.43434e+03   -2.32446e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53699e+04    7.33812e+05    1.13138e+06   -7.80824e+04   -9.41999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27567e+04   -7.31056e+06    1.50490e+06   -5.80566e+06    1.10076e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10362e+02   -2.24009e+02   -6.34042e+01    5.92301e-06


DD  step 49519999  vol min/aver 0.725  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       49520000    99040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41403e+04    1.22892e+05    8.22670e+04    7.42398e+03   -2.33196e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54892e+04    7.33135e+05    1.13889e+06   -7.82862e+04   -9.43746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29852e+04   -7.32185e+06    1.50288e+06   -5.81896e+06    1.10095e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09946e+02   -2.25178e+02   -2.84012e-01    5.87384e-06


DD  step 49524999  vol min/aver 0.720  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       49525000    99050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36387e+04    1.23263e+05    8.17686e+04    7.26996e+03   -2.31915e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55790e+04    7.33711e+05    1.13699e+06   -7.82550e+04   -9.42895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31089e+04   -7.31507e+06    1.49917e+06   -5.81591e+06    1.10111e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09180e+02   -2.24999e+02    3.64048e+01    5.88042e-06


DD  step 49529999  vol min/aver 0.720  load imb.: force  3.0%  pme mesh/force 0.553
           Step           Time
       49530000    99060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28884e+04    1.22014e+05    8.23715e+04    7.59811e+03   -2.31601e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57243e+04    7.35871e+05    1.13518e+06   -7.82342e+04   -9.43600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27893e+04   -7.32296e+06    1.50008e+06   -5.82288e+06    1.10128e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09368e+02   -2.24880e+02    4.72058e+00    5.91413e-06


DD  step 49534999  vol min/aver 0.709  load imb.: force  4.0%  pme mesh/force 0.566
           Step           Time
       49535000    99070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37334e+04    1.22501e+05    8.23448e+04    7.50538e+03   -2.33810e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53653e+04    7.32963e+05    1.13779e+06   -7.82283e+04   -9.43234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29975e+04   -7.31875e+06    1.50091e+06   -5.81784e+06    1.10144e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09540e+02   -2.24846e+02    1.99978e+01    5.89293e-06


DD  step 49539999  vol min/aver 0.691  load imb.: force  3.1%  pme mesh/force 0.560
           Step           Time
       49540000    99080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34826e+04    1.23564e+05    8.24492e+04    7.56294e+03   -2.32467e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57522e+04    7.33444e+05    1.13842e+06   -7.82138e+04   -9.43170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30597e+04   -7.31542e+06    1.50416e+06   -5.81126e+06    1.10161e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10210e+02   -2.24762e+02    2.16125e+01    5.91303e-06


DD  step 49544999  vol min/aver 0.724  load imb.: force  2.8%  pme mesh/force 0.567
           Step           Time
       49545000    99090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27969e+04    1.23665e+05    8.25402e+04    7.26931e+03   -2.33858e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56083e+04    7.33580e+05    1.13852e+06   -7.82291e+04   -9.43250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32755e+04   -7.31686e+06    1.50085e+06   -5.81601e+06    1.10179e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09527e+02   -2.24850e+02    6.78368e+01    5.85070e-06


DD  step 49549999  vol min/aver 0.705  load imb.: force  2.6%  pme mesh/force 0.554
           Step           Time
       49550000    99100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32829e+04    1.23285e+05    8.27117e+04    7.44591e+03   -2.33977e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56207e+04    7.34461e+05    1.13303e+06   -7.82564e+04   -9.42993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29499e+04   -7.31879e+06    1.50646e+06   -5.81234e+06    1.10195e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10683e+02   -2.25007e+02    5.36505e+00    5.87654e-06


DD  step 49554999  vol min/aver 0.707  load imb.: force  3.1%  pme mesh/force 0.577
           Step           Time
       49555000    99110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27226e+04    1.23895e+05    8.23107e+04    7.39210e+03   -2.31900e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53511e+04    7.34781e+05    1.13486e+06   -7.81681e+04   -9.42942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33337e+04   -7.31614e+06    1.50459e+06   -5.81155e+06    1.10212e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10297e+02   -2.24500e+02   -1.18799e+01    5.90469e-06


DD  step 49559999  vol min/aver 0.694  load imb.: force  3.7%  pme mesh/force 0.578
           Step           Time
       49560000    99120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40941e+04    1.22530e+05    8.23739e+04    7.63387e+03   -2.34063e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56668e+04    7.33963e+05    1.13725e+06   -7.81689e+04   -9.43230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31879e+04   -7.31717e+06    1.50052e+06   -5.81665e+06    1.10230e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09459e+02   -2.24505e+02   -2.72433e+01    5.92902e-06


DD  step 49564999  vol min/aver 0.709  load imb.: force  4.2%  pme mesh/force 0.582
           Step           Time
       49565000    99130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32263e+04    1.23638e+05    8.19964e+04    7.17217e+03   -2.32176e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58927e+04    7.32642e+05    1.13710e+06   -7.81950e+04   -9.43397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31253e+04   -7.32059e+06    1.49939e+06   -5.82120e+06    1.10246e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09226e+02   -2.24654e+02    1.01433e+00    5.90496e-06


DD  step 49569999  vol min/aver 0.694  load imb.: force  3.0%  pme mesh/force 0.572
           Step           Time
       49570000    99140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38586e+04    1.23602e+05    8.20832e+04    7.17368e+03   -2.29509e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53298e+04    7.33356e+05    1.13519e+06   -7.81584e+04   -9.42754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32613e+04   -7.31480e+06    1.50470e+06   -5.81010e+06    1.10262e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10320e+02   -2.24445e+02   -1.95311e+01    5.96244e-06


DD  step 49574999  vol min/aver 0.695  load imb.: force  3.0%  pme mesh/force 0.552
           Step           Time
       49575000    99150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38413e+04    1.23378e+05    8.28225e+04    7.31249e+03   -2.33914e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57623e+04    7.35203e+05    1.13163e+06   -7.81287e+04   -9.42278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30828e+04   -7.31126e+06    1.50235e+06   -5.80891e+06    1.10280e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09836e+02   -2.24274e+02   -2.02547e+01    5.88378e-06

Writing checkpoint, step 49575900 at Tue Jan 17 15:47:32 2023



DD  step 49579999  vol min/aver 0.698  load imb.: force  3.1%  pme mesh/force 0.557
           Step           Time
       49580000    99160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39302e+04    1.23714e+05    8.19014e+04    7.40387e+03   -2.31083e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52889e+04    7.32381e+05    1.13536e+06   -7.81359e+04   -9.42837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31856e+04   -7.31645e+06    1.50136e+06   -5.81509e+06    1.10296e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09632e+02   -2.24315e+02    7.25159e-01    5.85795e-06


DD  step 49584999  vol min/aver 0.712  load imb.: force  3.6%  pme mesh/force 0.569
           Step           Time
       49585000    99170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31716e+04    1.23868e+05    8.22478e+04    7.43350e+03   -2.34952e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56743e+04    7.34782e+05    1.13522e+06   -7.81427e+04   -9.43088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29466e+04   -7.31717e+06    1.50351e+06   -5.81366e+06    1.10313e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10075e+02   -2.24354e+02   -1.29867e+01    5.89971e-06


DD  step 49589999  vol min/aver 0.684  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       49590000    99180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34993e+04    1.24425e+05    8.24037e+04    7.32942e+03   -2.33515e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56563e+04    7.32530e+05    1.13533e+06   -7.81932e+04   -9.42986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30022e+04   -7.31723e+06    1.50281e+06   -5.81442e+06    1.10331e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09932e+02   -2.24644e+02   -2.13574e+00    5.94585e-06


DD  step 49594999  vol min/aver 0.694  load imb.: force  3.1%  pme mesh/force 0.551
           Step           Time
       49595000    99190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34244e+04    1.24326e+05    8.25376e+04    7.37147e+03   -2.32582e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54955e+04    7.33866e+05    1.13366e+06   -7.82014e+04   -9.42710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30467e+04   -7.31483e+06    1.50832e+06   -5.80652e+06    1.10346e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11066e+02   -2.24691e+02   -1.73864e+01    5.90880e-06


DD  step 49599999  vol min/aver 0.704  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       49600000    99200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36254e+04    1.22968e+05    8.22729e+04    7.44983e+03   -2.34931e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55142e+04    7.34021e+05    1.13366e+06   -7.82053e+04   -9.43035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30081e+04   -7.31952e+06    1.50288e+06   -5.81664e+06    1.10363e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09946e+02   -2.24714e+02   -2.38971e+01    5.91156e-06


DD  step 49604999  vol min/aver 0.705  load imb.: force  3.7%  pme mesh/force 0.565
           Step           Time
       49605000    99210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34249e+04    1.23654e+05    8.24795e+04    7.31762e+03   -2.33655e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55004e+04    7.34021e+05    1.13461e+06   -7.81684e+04   -9.43215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26192e+04   -7.32006e+06    1.50436e+06   -5.81570e+06    1.10381e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10250e+02   -2.24502e+02   -4.09794e+01    5.89405e-06


DD  step 49609999  vol min/aver 0.711  load imb.: force  2.5%  pme mesh/force 0.566
           Step           Time
       49610000    99220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37465e+04    1.22787e+05    8.25175e+04    7.46426e+03   -2.34453e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57480e+04    7.33551e+05    1.14583e+06   -7.82023e+04   -9.43970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33365e+04   -7.31637e+06    1.50294e+06   -5.81343e+06    1.10397e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09957e+02   -2.24696e+02    4.65854e+01    5.92596e-06


DD  step 49614999  vol min/aver 0.699  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       49615000    99230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31816e+04    1.22560e+05    8.20423e+04    7.36823e+03   -2.34446e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54487e+04    7.34832e+05    1.13826e+06   -7.82067e+04   -9.43710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28258e+04   -7.32223e+06    1.50199e+06   -5.82024e+06    1.10414e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09762e+02   -2.24721e+02   -1.73544e+01    5.93100e-06


DD  step 49619999  vol min/aver 0.696  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       49620000    99240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41461e+04    1.22579e+05    8.24056e+04    7.53783e+03   -2.35180e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56656e+04    7.33538e+05    1.13314e+06   -7.81638e+04   -9.42883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27793e+04   -7.31871e+06    1.50863e+06   -5.81008e+06    1.10430e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11131e+02   -2.24476e+02   -6.14172e+01    5.89049e-06


DD  step 49624999  vol min/aver 0.689  load imb.: force  2.7%  pme mesh/force 0.551
           Step           Time
       49625000    99250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30825e+04    1.24172e+05    8.22918e+04    7.31012e+03   -2.31849e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56182e+04    7.35076e+05    1.13257e+06   -7.81227e+04   -9.42704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30006e+04   -7.31523e+06    1.50197e+06   -5.81326e+06    1.10449e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09757e+02   -2.24240e+02   -4.01727e+01    5.94338e-06


DD  step 49629999  vol min/aver 0.689  load imb.: force  3.9%  pme mesh/force 0.569
           Step           Time
       49630000    99260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39083e+04    1.22065e+05    8.25053e+04    7.55352e+03   -2.34188e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56477e+04    7.35372e+05    1.13287e+06   -7.80770e+04   -9.42484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28603e+04   -7.31355e+06    1.49940e+06   -5.81415e+06    1.10465e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09227e+02   -2.23978e+02   -6.84846e+01    5.87958e-06


DD  step 49634999  vol min/aver 0.695  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       49635000    99270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31426e+04    1.23779e+05    8.24199e+04    7.53902e+03   -2.33422e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58427e+04    7.33483e+05    1.12924e+06   -7.81571e+04   -9.42196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31912e+04   -7.31482e+06    1.50316e+06   -5.81166e+06    1.10481e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10003e+02   -2.24437e+02   -5.37639e+01    5.92014e-06


DD  step 49639999  vol min/aver 0.698  load imb.: force  2.8%  pme mesh/force 0.556
           Step           Time
       49640000    99280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35958e+04    1.24332e+05    8.21964e+04    7.52232e+03   -2.31656e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59057e+04    7.33194e+05    1.13856e+06   -7.81865e+04   -9.43201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30665e+04   -7.31499e+06    1.50345e+06   -5.81154e+06    1.10499e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10064e+02   -2.24606e+02    5.53898e+01    5.98237e-06


DD  step 49644999  vol min/aver 0.687  load imb.: force  3.4%  pme mesh/force 0.578
           Step           Time
       49645000    99290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33975e+04    1.22826e+05    8.25367e+04    7.26252e+03   -2.35597e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55769e+04    7.33222e+05    1.13771e+06   -7.82361e+04   -9.43455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34008e+04   -7.32041e+06    1.50384e+06   -5.81658e+06    1.10515e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10142e+02   -2.24890e+02   -1.83735e+01    5.87525e-06


DD  step 49649999  vol min/aver 0.711  load imb.: force  2.7%  pme mesh/force 0.555
           Step           Time
       49650000    99300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37124e+04    1.23063e+05    8.22874e+04    7.27106e+03   -2.33737e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55657e+04    7.33408e+05    1.13385e+06   -7.81471e+04   -9.42642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32749e+04   -7.31552e+06    1.49987e+06   -5.81565e+06    1.10532e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09325e+02   -2.24380e+02   -2.23163e+01    5.90628e-06


DD  step 49654999  vol min/aver 0.690  load imb.: force  2.8%  pme mesh/force 0.561
           Step           Time
       49655000    99310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29892e+04    1.22519e+05    8.22932e+04    7.52020e+03   -2.35596e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58399e+04    7.33342e+05    1.13440e+06   -7.81535e+04   -9.42852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30610e+04   -7.31826e+06    1.50609e+06   -5.81217e+06    1.10547e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10608e+02   -2.24416e+02    5.75520e+00    5.93976e-06


DD  step 49659999  vol min/aver 0.704  load imb.: force  3.3%  pme mesh/force 0.557
           Step           Time
       49660000    99320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41775e+04    1.22442e+05    8.21304e+04    7.52007e+03   -2.36614e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55832e+04    7.34714e+05    1.14197e+06   -7.82795e+04   -9.43846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30904e+04   -7.31877e+06    1.50197e+06   -5.81680e+06    1.10566e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09758e+02   -2.25140e+02    6.03929e+01    5.87188e-06


DD  step 49664999  vol min/aver 0.720  load imb.: force  2.7%  pme mesh/force 0.565
           Step           Time
       49665000    99330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27227e+04    1.23795e+05    8.21883e+04    7.44323e+03   -2.35646e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59457e+04    7.33906e+05    1.13738e+06   -7.81641e+04   -9.42963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31609e+04   -7.31482e+06    1.50514e+06   -5.80968e+06    1.10582e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10411e+02   -2.24477e+02    5.99139e+01    5.90095e-06


DD  step 49669999  vol min/aver 0.704  load imb.: force  2.8%  pme mesh/force 0.560
           Step           Time
       49670000    99340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34142e+04    1.23397e+05    8.22873e+04    7.56539e+03   -2.36359e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58024e+04    7.33345e+05    1.13551e+06   -7.81996e+04   -9.42758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29282e+04   -7.31517e+06    1.50610e+06   -5.80906e+06    1.10599e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10610e+02   -2.24681e+02   -7.57768e+00    5.89774e-06


DD  step 49674999  vol min/aver 0.701  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       49675000    99350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37382e+04    1.23242e+05    8.20640e+04    7.24240e+03   -2.35060e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55636e+04    7.34241e+05    1.13660e+06   -7.82451e+04   -9.43463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29713e+04   -7.32073e+06    1.50685e+06   -5.81387e+06    1.10617e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10765e+02   -2.24942e+02   -3.62191e+01    5.97191e-06


DD  step 49679999  vol min/aver 0.704  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       49680000    99360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34865e+04    1.23253e+05    8.19963e+04    7.33940e+03   -2.31909e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59219e+04    7.33614e+05    1.13699e+06   -7.81892e+04   -9.43080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30906e+04   -7.31648e+06    1.50496e+06   -5.81152e+06    1.10633e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10374e+02   -2.24621e+02    7.36476e+01    5.92388e-06


DD  step 49684999  vol min/aver 0.708  load imb.: force  2.9%  pme mesh/force 0.553
           Step           Time
       49685000    99370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.24847e+04    1.23514e+05    8.22796e+04    7.34112e+03   -2.33062e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56807e+04    7.33623e+05    1.13515e+06   -7.81763e+04   -9.42778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29453e+04   -7.31624e+06    1.50218e+06   -5.81406e+06    1.10651e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09802e+02   -2.24547e+02    1.26494e+01    5.99755e-06


DD  step 49689999  vol min/aver 0.697  load imb.: force  3.2%  pme mesh/force 0.571
           Step           Time
       49690000    99380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35300e+04    1.23841e+05    8.22945e+04    7.28863e+03   -2.34854e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59921e+04    7.33689e+05    1.13172e+06   -7.82616e+04   -9.42915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31589e+04   -7.31938e+06    1.50373e+06   -5.81564e+06    1.10669e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10121e+02   -2.25037e+02   -7.87167e+00    5.83691e-06


DD  step 49694999  vol min/aver 0.706  load imb.: force  2.8%  pme mesh/force 0.559
           Step           Time
       49695000    99390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34869e+04    1.22260e+05    8.18176e+04    7.38205e+03   -2.33079e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56997e+04    7.33898e+05    1.13504e+06   -7.82157e+04   -9.42759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30966e+04   -7.31644e+06    1.49933e+06   -5.81711e+06    1.10686e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09213e+02   -2.24773e+02   -1.44538e+01    5.86221e-06


DD  step 49699999  vol min/aver 0.701  load imb.: force  3.9%  pme mesh/force 0.579
           Step           Time
       49700000    99400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33584e+04    1.22825e+05    8.21523e+04    7.42255e+03   -2.32093e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54782e+04    7.33522e+05    1.12965e+06   -7.81112e+04   -9.42041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32150e+04   -7.31410e+06    1.50284e+06   -5.81126e+06    1.10702e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09936e+02   -2.24174e+02   -6.64783e+01    5.88938e-06


DD  step 49704999  vol min/aver 0.710  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       49705000    99410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36229e+04    1.23246e+05    8.22261e+04    7.54148e+03   -2.34988e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57896e+04    7.34128e+05    1.14248e+06   -7.81719e+04   -9.44247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28500e+04   -7.32226e+06    1.50291e+06   -5.81935e+06    1.10719e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09952e+02   -2.24522e+02    5.78302e+01    5.90145e-06


DD  step 49709999  vol min/aver 0.706  load imb.: force  2.4%  pme mesh/force 0.575
           Step           Time
       49710000    99420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30553e+04    1.23105e+05    8.22143e+04    7.34304e+03   -2.36467e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57673e+04    7.34570e+05    1.13832e+06   -7.82196e+04   -9.43514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32556e+04   -7.31938e+06    1.50457e+06   -5.81481e+06    1.10736e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10294e+02   -2.24796e+02    3.33354e+01    5.89613e-06

Writing checkpoint, step 49711600 at Tue Jan 17 16:02:32 2023



DD  step 49714999  vol min/aver 0.694  load imb.: force  2.8%  pme mesh/force 0.547
           Step           Time
       49715000    99430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.41658e+04    1.23504e+05    8.22735e+04    7.43567e+03   -2.34284e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56079e+04    7.33774e+05    1.13388e+06   -7.82044e+04   -9.42829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28666e+04   -7.31642e+06    1.50507e+06   -5.81134e+06    1.10754e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10397e+02   -2.24708e+02   -2.98345e+01    5.91493e-06


DD  step 49719999  vol min/aver 0.707  load imb.: force  2.6%  pme mesh/force 0.555
           Step           Time
       49720000    99440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36841e+04    1.22776e+05    8.23209e+04    7.25768e+03   -2.34812e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56645e+04    7.34553e+05    1.14524e+06   -7.83149e+04   -9.44158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26340e+04   -7.31924e+06    1.50655e+06   -5.81270e+06    1.10769e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10702e+02   -2.25343e+02    8.27514e+01    5.91561e-06


DD  step 49724999  vol min/aver 0.705  load imb.: force  3.7%  pme mesh/force 0.575
           Step           Time
       49725000    99450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29853e+04    1.23581e+05    8.21006e+04    7.40586e+03   -2.32225e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56647e+04    7.34841e+05    1.13784e+06   -7.82145e+04   -9.43374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27230e+04   -7.31803e+06    1.50456e+06   -5.81347e+06    1.10787e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10292e+02   -2.24767e+02    3.39562e+01    5.94065e-06


DD  step 49729999  vol min/aver 0.712  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       49730000    99460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31338e+04    1.23216e+05    8.21981e+04    7.53927e+03   -2.38038e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54935e+04    7.33582e+05    1.13808e+06   -7.81566e+04   -9.43315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29297e+04   -7.31894e+06    1.50387e+06   -5.81507e+06    1.10803e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10149e+02   -2.24434e+02    2.02312e+01    5.96977e-06


DD  step 49734999  vol min/aver 0.705  load imb.: force  2.7%  pme mesh/force 0.554
           Step           Time
       49735000    99470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39327e+04    1.22672e+05    8.22366e+04    7.19233e+03   -2.31778e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53706e+04    7.33522e+05    1.13310e+06   -7.80988e+04   -9.42288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31752e+04   -7.31295e+06    1.50797e+06   -5.80498e+06    1.10820e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10995e+02   -2.24103e+02   -3.91096e+01    5.94661e-06


DD  step 49739999  vol min/aver 0.683  load imb.: force  2.7%  pme mesh/force 0.560
           Step           Time
       49740000    99480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36900e+04    1.24309e+05    8.27039e+04    7.39049e+03   -2.32936e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55214e+04    7.33452e+05    1.13429e+06   -7.81425e+04   -9.42583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33043e+04   -7.31261e+06    1.50314e+06   -5.80947e+06    1.10838e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09998e+02   -2.24353e+02    1.53283e+01    5.95973e-06


DD  step 49744999  vol min/aver 0.696  load imb.: force 12.1%  pme mesh/force 0.784
           Step           Time
       49745000    99490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35396e+04    1.23516e+05    8.24842e+04    7.27395e+03   -2.33615e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56437e+04    7.33629e+05    1.13828e+06   -7.81439e+04   -9.42668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31588e+04   -7.31066e+06    1.50291e+06   -5.80775e+06    1.10855e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09951e+02   -2.24361e+02    4.19113e+01    5.99564e-06


DD  step 49749999  vol min/aver 0.690  load imb.: force  3.8%  pme mesh/force 0.596
           Step           Time
       49750000    99500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32771e+04    1.23884e+05    8.19619e+04    7.47225e+03   -2.31514e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53783e+04    7.33648e+05    1.13519e+06   -7.81540e+04   -9.42858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30470e+04   -7.31603e+06    1.50693e+06   -5.80910e+06    1.10871e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10780e+02   -2.24419e+02   -3.56383e+01    5.93593e-06


DD  step 49754999  vol min/aver 0.719  load imb.: force  3.9%  pme mesh/force 0.565
           Step           Time
       49755000    99510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.27179e+04    1.22498e+05    8.18077e+04    7.17590e+03   -2.33927e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57168e+04    7.35322e+05    1.13813e+06   -7.82058e+04   -9.43572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30646e+04   -7.32089e+06    1.50358e+06   -5.81731e+06    1.10887e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10089e+02   -2.24716e+02    1.65899e+01    5.93666e-06


DD  step 49759999  vol min/aver 0.716  load imb.: force  3.4%  pme mesh/force 0.569
           Step           Time
       49760000    99520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34058e+04    1.22773e+05    8.27370e+04    7.56867e+03   -2.33389e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57696e+04    7.33649e+05    1.13332e+06   -7.81714e+04   -9.42349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28918e+04   -7.31288e+06    1.49976e+06   -5.81312e+06    1.10905e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09301e+02   -2.24519e+02   -2.00142e+00    5.95758e-06


DD  step 49764999  vol min/aver 0.702  load imb.: force  2.8%  pme mesh/force 0.546
           Step           Time
       49765000    99530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34739e+04    1.23649e+05    8.25242e+04    7.31806e+03   -2.34455e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58545e+04    7.33019e+05    1.13544e+06   -7.81641e+04   -9.43086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31359e+04   -7.31805e+06    1.49900e+06   -5.81905e+06    1.10923e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09145e+02   -2.24477e+02    2.34086e+01    5.86468e-06


DD  step 49769999  vol min/aver 0.705  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       49770000    99540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31225e+04    1.22646e+05    8.29238e+04    7.31185e+03   -2.34826e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58568e+04    7.33672e+05    1.13750e+06   -7.81655e+04   -9.43073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31804e+04   -7.31616e+06    1.50290e+06   -5.81326e+06    1.10939e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09949e+02   -2.24485e+02    4.52180e+01    5.94046e-06


DD  step 49774999  vol min/aver 0.698  load imb.: force  3.4%  pme mesh/force 0.565
           Step           Time
       49775000    99550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37078e+04    1.23360e+05    8.24785e+04    7.15730e+03   -2.34016e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58593e+04    7.32823e+05    1.14328e+06   -7.81641e+04   -9.43792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27651e+04   -7.31805e+06    1.50170e+06   -5.81635e+06    1.10956e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09702e+02   -2.24477e+02    4.47962e+01    5.97397e-06


DD  step 49779999  vol min/aver 0.695  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       49780000    99560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40923e+04    1.23508e+05    8.21834e+04    7.32964e+03   -2.31648e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55435e+04    7.32433e+05    1.13798e+06   -7.81524e+04   -9.42959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30808e+04   -7.31476e+06    1.50303e+06   -5.81172e+06    1.10973e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09977e+02   -2.24410e+02    1.66864e+01    6.00362e-06


DD  step 49784999  vol min/aver 0.715  load imb.: force  2.3%  pme mesh/force 0.564
           Step           Time
       49785000    99570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38765e+04    1.23323e+05    8.23472e+04    7.46877e+03   -2.35694e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55621e+04    7.31616e+05    1.14022e+06   -7.82102e+04   -9.43115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30566e+04   -7.31546e+06    1.50490e+06   -5.81056e+06    1.10990e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10361e+02   -2.24742e+02    2.65432e+01    5.94463e-06


DD  step 49789999  vol min/aver 0.706  load imb.: force  2.9%  pme mesh/force 0.561
           Step           Time
       49790000    99580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36372e+04    1.23401e+05    8.21629e+04    7.18679e+03   -2.33555e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55228e+04    7.33337e+05    1.13534e+06   -7.82186e+04   -9.42991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28562e+04   -7.31803e+06    1.50301e+06   -5.81502e+06    1.11008e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09973e+02   -2.24790e+02   -4.16481e+01    5.90948e-06


DD  step 49794999  vol min/aver 0.707  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       49795000    99590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32358e+04    1.22298e+05    8.24105e+04    7.39947e+03   -2.31098e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.61496e+04    7.33117e+05    1.13920e+06   -7.82521e+04   -9.43416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32185e+04   -7.31849e+06    1.50240e+06   -5.81609e+06    1.11024e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09847e+02   -2.24982e+02    4.25156e+01    5.97509e-06


DD  step 49799999  vol min/aver 0.708  load imb.: force  2.9%  pme mesh/force 0.552
           Step           Time
       49800000    99600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35437e+04    1.23405e+05    8.28392e+04    7.51463e+03   -2.34432e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58274e+04    7.34927e+05    1.13539e+06   -7.82001e+04   -9.43070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35409e+04   -7.31536e+06    1.50269e+06   -5.81267e+06    1.11042e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09906e+02   -2.24684e+02   -6.61078e+00    5.95554e-06


DD  step 49804999  vol min/aver 0.712  load imb.: force  3.2%  pme mesh/force 0.559
           Step           Time
       49805000    99610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32536e+04    1.23846e+05    8.20877e+04    7.38560e+03   -2.29640e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55142e+04    7.33219e+05    1.13902e+06   -7.81798e+04   -9.42642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34578e+04   -7.30978e+06    1.50049e+06   -5.80930e+06    1.11059e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09452e+02   -2.24567e+02    5.18055e+01    5.98167e-06


DD  step 49809999  vol min/aver 0.710  load imb.: force  3.5%  pme mesh/force 0.569
           Step           Time
       49810000    99620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37893e+04    1.23318e+05    8.23995e+04    7.42366e+03   -2.34870e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57898e+04    7.33476e+05    1.13487e+06   -7.81398e+04   -9.42851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30373e+04   -7.31603e+06    1.50580e+06   -5.81023e+06    1.11074e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10547e+02   -2.24338e+02    7.02118e+00    6.03527e-06


DD  step 49814999  vol min/aver 0.721  load imb.: force  3.3%  pme mesh/force 0.561
           Step           Time
       49815000    99630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35855e+04    1.23860e+05    8.19568e+04    7.24803e+03   -2.33502e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54143e+04    7.33840e+05    1.13533e+06   -7.82183e+04   -9.43282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32736e+04   -7.31988e+06    1.49949e+06   -5.82039e+06    1.11092e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09245e+02   -2.24788e+02   -1.44617e+01    5.98464e-06


DD  step 49819999  vol min/aver 0.703  load imb.: force  3.2%  pme mesh/force 0.574
           Step           Time
       49820000    99640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34442e+04    1.23165e+05    8.28314e+04    7.50040e+03   -2.32504e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55456e+04    7.33791e+05    1.13762e+06   -7.81858e+04   -9.43454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29389e+04   -7.31914e+06    1.50188e+06   -5.81726e+06    1.11109e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09739e+02   -2.24602e+02   -1.08671e+01    5.96048e-06


DD  step 49824999  vol min/aver 0.719  load imb.: force  3.4%  pme mesh/force 0.571
           Step           Time
       49825000    99650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39692e+04    1.23019e+05    8.24642e+04    7.28531e+03   -2.32890e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.59485e+04    7.33631e+05    1.13775e+06   -7.81343e+04   -9.42848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27911e+04   -7.31304e+06    1.50244e+06   -5.81060e+06    1.11126e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09855e+02   -2.24306e+02    1.93180e+01    5.93939e-06


DD  step 49829999  vol min/aver 0.716  load imb.: force  3.3%  pme mesh/force 0.561
           Step           Time
       49830000    99660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34045e+04    1.23193e+05    8.24146e+04    7.61151e+03   -2.34962e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57024e+04    7.33260e+05    1.12819e+06   -7.81273e+04   -9.42001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31793e+04   -7.31467e+06    1.49690e+06   -5.81777e+06    1.11142e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08712e+02   -2.24266e+02   -5.88277e+01    5.88240e-06


DD  step 49834999  vol min/aver 0.707  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       49835000    99670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29541e+04    1.22534e+05    8.25193e+04    7.23440e+03   -2.33623e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58183e+04    7.33387e+05    1.14080e+06   -7.81885e+04   -9.43678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31554e+04   -7.31993e+06    1.50135e+06   -5.81858e+06    1.11159e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09629e+02   -2.24617e+02    3.06837e+01    5.94969e-06


DD  step 49839999  vol min/aver 0.717  load imb.: force  3.7%  pme mesh/force 0.581
           Step           Time
       49840000    99680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34272e+04    1.22951e+05    8.20088e+04    7.41821e+03   -2.34216e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55587e+04    7.33711e+05    1.14177e+06   -7.82616e+04   -9.44349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31354e+04   -7.32519e+06    1.50274e+06   -5.82245e+06    1.11177e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09917e+02   -2.25037e+02    3.39715e+01    6.04397e-06


DD  step 49844999  vol min/aver 0.713  load imb.: force  2.3%  pme mesh/force 0.545
           Step           Time
       49845000    99690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34793e+04    1.23453e+05    8.25150e+04    7.49511e+03   -2.32836e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54374e+04    7.34394e+05    1.13762e+06   -7.82081e+04   -9.42959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29008e+04   -7.31379e+06    1.50363e+06   -5.81016e+06    1.11194e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10101e+02   -2.24730e+02    2.61625e+01    5.93275e-06

Writing checkpoint, step 49847300 at Tue Jan 17 16:17:32 2023



DD  step 49849999  vol min/aver 0.703  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       49850000    99700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39183e+04    1.23230e+05    8.21622e+04    7.14287e+03   -2.35434e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56967e+04    7.33752e+05    1.13701e+06   -7.82137e+04   -9.42961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29251e+04   -7.31553e+06    1.49892e+06   -5.81661e+06    1.11211e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09129e+02   -2.24762e+02    3.52995e+01    5.95719e-06


DD  step 49854999  vol min/aver 0.712  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       49855000    99710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28586e+04    1.24098e+05    8.27165e+04    7.26480e+03   -2.31654e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57324e+04    7.33943e+05    1.13181e+06   -7.82908e+04   -9.42660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33315e+04   -7.31630e+06    1.50621e+06   -5.81009e+06    1.11228e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10632e+02   -2.25205e+02   -4.66815e+00    6.00802e-06


DD  step 49859999  vol min/aver 0.708  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       49860000    99720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33951e+04    1.22981e+05    8.17172e+04    7.36253e+03   -2.34045e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55816e+04    7.33238e+05    1.13723e+06   -7.81623e+04   -9.43282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28085e+04   -7.32008e+06    1.50608e+06   -5.81399e+06    1.11245e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10606e+02   -2.24467e+02   -1.18971e+01    6.01274e-06


DD  step 49864999  vol min/aver 0.700  load imb.: force  5.6%  pme mesh/force 0.599
           Step           Time
       49865000    99730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.38791e+04    1.23479e+05    8.26223e+04    7.31656e+03   -2.34406e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57415e+04    7.34455e+05    1.13617e+06   -7.80631e+04   -9.42639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30130e+04   -7.31122e+06    1.50346e+06   -5.80776e+06    1.11262e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10066e+02   -2.23898e+02   -2.58333e+00    5.97480e-06


DD  step 49869999  vol min/aver 0.730  load imb.: force  2.4%  pme mesh/force 0.555
           Step           Time
       49870000    99740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34377e+04    1.23732e+05    8.19935e+04    7.41282e+03   -2.34331e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58862e+04    7.33314e+05    1.13488e+06   -7.80872e+04   -9.42449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.25415e+04   -7.31281e+06    1.50303e+06   -5.80979e+06    1.11279e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09975e+02   -2.24037e+02   -2.75833e-01    5.92857e-06


DD  step 49874999  vol min/aver 0.709  load imb.: force  2.5%  pme mesh/force 0.573
           Step           Time
       49875000    99750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40964e+04    1.23457e+05    8.24301e+04    7.30135e+03   -2.33338e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56759e+04    7.32201e+05    1.13581e+06   -7.81707e+04   -9.43035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29565e+04   -7.31792e+06    1.50651e+06   -5.81142e+06    1.11295e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10693e+02   -2.24515e+02   -1.18802e+01    6.02203e-06


DD  step 49879999  vol min/aver 0.725  load imb.: force  3.3%  pme mesh/force 0.573
           Step           Time
       49880000    99760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29766e+04    1.23138e+05    8.24163e+04    7.20382e+03   -2.35495e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54734e+04    7.33570e+05    1.13730e+06   -7.81648e+04   -9.43089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28907e+04   -7.31764e+06    1.50309e+06   -5.81455e+06    1.11312e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09989e+02   -2.24481e+02    3.32938e+01    5.94360e-06


DD  step 49884999  vol min/aver 0.728  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
       49885000    99770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37748e+04    1.24102e+05    8.21166e+04    7.22232e+03   -2.32727e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55630e+04    7.32522e+05    1.13560e+06   -7.81338e+04   -9.42984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29786e+04   -7.31737e+06    1.50456e+06   -5.81281e+06    1.11330e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10292e+02   -2.24303e+02   -4.81198e+01    5.95935e-06


DD  step 49889999  vol min/aver 0.707  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       49890000    99780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30440e+04    1.23526e+05    8.21707e+04    7.37183e+03   -2.31624e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54424e+04    7.33531e+05    1.13832e+06   -7.82414e+04   -9.43637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29380e+04   -7.32143e+06    1.50181e+06   -5.81962e+06    1.11346e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09724e+02   -2.24921e+02   -1.00339e+01    5.99395e-06


DD  step 49894999  vol min/aver 0.713  load imb.: force  3.5%  pme mesh/force 0.573
           Step           Time
       49895000    99790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36426e+04    1.23299e+05    8.24605e+04    7.30606e+03   -2.34763e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56011e+04    7.33949e+05    1.13687e+06   -7.81528e+04   -9.42884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31256e+04   -7.31421e+06    1.50413e+06   -5.81007e+06    1.11363e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10204e+02   -2.24413e+02   -1.08327e+01    6.03985e-06


DD  step 49899999  vol min/aver 0.727  load imb.: force  3.3%  pme mesh/force 0.572
           Step           Time
       49900000    99800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33439e+04    1.23356e+05    8.21031e+04    7.34299e+03   -2.35341e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56535e+04    7.34169e+05    1.13716e+06   -7.81369e+04   -9.43051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.26232e+04   -7.31643e+06    1.50194e+06   -5.81449e+06    1.11380e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09752e+02   -2.24321e+02    7.86130e+00    5.95036e-06


DD  step 49904999  vol min/aver 0.711  load imb.: force  3.1%  pme mesh/force 0.561
           Step           Time
       49905000    99810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37750e+04    1.24231e+05    8.22790e+04    7.51993e+03   -2.32303e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56942e+04    7.32988e+05    1.13572e+06   -7.80895e+04   -9.42675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33246e+04   -7.31253e+06    1.50437e+06   -5.80817e+06    1.11398e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10252e+02   -2.24049e+02   -4.08669e+00    5.95026e-06


DD  step 49909999  vol min/aver 0.699  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       49910000    99820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40871e+04    1.23562e+05    8.24254e+04    7.71786e+03   -2.34188e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57580e+04    7.33291e+05    1.13625e+06   -7.82899e+04   -9.43265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34096e+04   -7.31786e+06    1.50668e+06   -5.81117e+06    1.11415e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10730e+02   -2.25199e+02   -7.45941e-01    5.98330e-06


DD  step 49914999  vol min/aver 0.693  load imb.: force  2.3%  pme mesh/force 0.553
           Step           Time
       49915000    99830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34493e+04    1.23952e+05    8.13717e+04    7.33027e+03   -2.33060e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56441e+04    7.32934e+05    1.12854e+06   -7.80893e+04   -9.41982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29904e+04   -7.31500e+06    1.50466e+06   -5.81034e+06    1.11430e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10311e+02   -2.24048e+02   -1.03758e+02    5.95540e-06


DD  step 49919999  vol min/aver 0.712  load imb.: force  3.1%  pme mesh/force 0.552
           Step           Time
       49920000    99840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36232e+04    1.23396e+05    8.21371e+04    7.24829e+03   -2.32813e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58309e+04    7.32399e+05    1.13609e+06   -7.81725e+04   -9.43079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29970e+04   -7.31853e+06    1.50167e+06   -5.81686e+06    1.11448e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09696e+02   -2.24525e+02    1.88937e+01    5.94301e-06


DD  step 49924999  vol min/aver 0.704  load imb.: force  2.9%  pme mesh/force 0.550
           Step           Time
       49925000    99850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39695e+04    1.24480e+05    8.18072e+04    7.26710e+03   -2.34327e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56443e+04    7.32765e+05    1.14110e+06   -7.82705e+04   -9.43902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29477e+04   -7.32074e+06    1.49795e+06   -5.82279e+06    1.11466e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08928e+02   -2.25088e+02    6.84701e+01    5.89297e-06


DD  step 49929999  vol min/aver 0.706  load imb.: force  3.5%  pme mesh/force 0.556
           Step           Time
       49930000    99860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32476e+04    1.23324e+05    8.22692e+04    7.52172e+03   -2.32171e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55051e+04    7.32476e+05    1.13859e+06   -7.82398e+04   -9.43314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28503e+04   -7.31881e+06    1.50588e+06   -5.81293e+06    1.11480e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10564e+02   -2.24912e+02    6.42043e+00    5.87841e-06


DD  step 49934999  vol min/aver 0.714  load imb.: force  4.5%  pme mesh/force 0.592
           Step           Time
       49935000    99870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.40301e+04    1.23537e+05    8.21118e+04    7.33697e+03   -2.34307e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55083e+04    7.32423e+05    1.13615e+06   -7.81486e+04   -9.43164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32224e+04   -7.31890e+06    1.50054e+06   -5.81836e+06    1.11498e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09462e+02   -2.24389e+02   -2.46922e+01    5.91906e-06


DD  step 49939999  vol min/aver 0.703  load imb.: force  2.9%  pme mesh/force 0.554
           Step           Time
       49940000    99880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37101e+04    1.23799e+05    8.28489e+04    7.50311e+03   -2.35347e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54187e+04    7.33342e+05    1.13583e+06   -7.81351e+04   -9.42470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31526e+04   -7.31077e+06    1.50463e+06   -5.80614e+06    1.11514e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10307e+02   -2.24311e+02   -2.07422e+01    5.94893e-06


DD  step 49944999  vol min/aver 0.707  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       49945000    99890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.28103e+04    1.22683e+05    8.28355e+04    7.48786e+03   -2.34868e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58078e+04    7.33190e+05    1.13743e+06   -7.82172e+04   -9.43475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31043e+04   -7.32111e+06    1.49946e+06   -5.82165e+06    1.11531e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09240e+02   -2.24782e+02    5.07565e+01    5.97558e-06


DD  step 49949999  vol min/aver 0.718  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       49950000    99900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33038e+04    1.23742e+05    8.20160e+04    7.36429e+03   -2.32002e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56430e+04    7.34429e+05    1.13687e+06   -7.82009e+04   -9.43128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30544e+04   -7.31625e+06    1.50507e+06   -5.81118e+06    1.11549e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10398e+02   -2.24688e+02    5.05885e+01    6.05091e-06


DD  step 49954999  vol min/aver 0.721  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       49955000    99910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.39671e+04    1.21895e+05    8.26064e+04    7.33893e+03   -2.33892e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.52918e+04    7.32796e+05    1.13920e+06   -7.81158e+04   -9.43255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27194e+04   -7.31824e+06    1.49642e+06   -5.82182e+06    1.11566e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08613e+02   -2.24200e+02   -4.73780e+01    5.94207e-06


DD  step 49959999  vol min/aver 0.704  load imb.: force  2.8%  pme mesh/force 0.551
           Step           Time
       49960000    99920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.37989e+04    1.23096e+05    8.25531e+04    7.41425e+03   -2.30964e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56876e+04    7.33752e+05    1.13701e+06   -7.81654e+04   -9.43338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27227e+04   -7.31861e+06    1.50287e+06   -5.81574e+06    1.11582e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09943e+02   -2.24485e+02    4.35905e+00    5.99726e-06


DD  step 49964999  vol min/aver 0.715  load imb.: force  2.8%  pme mesh/force 0.552
           Step           Time
       49965000    99930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36323e+04    1.24137e+05    8.22837e+04    7.38718e+03   -2.33583e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56741e+04    7.32795e+05    1.12889e+06   -7.81493e+04   -9.42347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30388e+04   -7.31714e+06    1.50352e+06   -5.81362e+06    1.11599e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10076e+02   -2.24392e+02   -6.37407e+01    6.01302e-06


DD  step 49969999  vol min/aver 0.694  load imb.: force  2.8%  pme mesh/force 0.551
           Step           Time
       49970000    99940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.32228e+04    1.24540e+05    8.27041e+04    7.44154e+03   -2.33815e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55982e+04    7.32749e+05    1.13680e+06   -7.82161e+04   -9.43160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.28147e+04   -7.31733e+06    1.50405e+06   -5.81328e+06    1.11617e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10186e+02   -2.24775e+02    2.75676e+01    5.95302e-06


DD  step 49974999  vol min/aver 0.703  load imb.: force  3.3%  pme mesh/force 0.567
           Step           Time
       49975000    99950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29366e+04    1.23162e+05    8.24262e+04    7.54395e+03   -2.31338e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55756e+04    7.34657e+05    1.13643e+06   -7.81911e+04   -9.43232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29043e+04   -7.31801e+06    1.50627e+06   -5.81174e+06    1.11633e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10645e+02   -2.24632e+02    2.26629e+01    5.94347e-06


DD  step 49979999  vol min/aver 0.690  load imb.: force  2.5%  pme mesh/force 0.547
           Step           Time
       49980000    99960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.33242e+04    1.24391e+05    8.21114e+04    7.11190e+03   -2.34422e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54546e+04    7.34358e+05    1.13058e+06   -7.81175e+04   -9.42437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30464e+04   -7.31555e+06    1.50461e+06   -5.81094e+06    1.11651e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10302e+02   -2.24210e+02   -9.98863e+01    6.03861e-06

Writing checkpoint, step 49983100 at Tue Jan 17 16:32:32 2023



DD  step 49984999  vol min/aver 0.693  load imb.: force  2.3%  pme mesh/force 0.556
           Step           Time
       49985000    99970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36000e+04    1.22805e+05    8.22933e+04    7.36706e+03   -2.32737e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58052e+04    7.33673e+05    1.13596e+06   -7.82127e+04   -9.43060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27479e+04   -7.31784e+06    1.50490e+06   -5.81294e+06    1.11667e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10362e+02   -2.24756e+02    2.35548e+01    5.91497e-06


DD  step 49989999  vol min/aver 0.700  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       49990000    99980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36262e+04    1.23102e+05    8.24480e+04    7.54422e+03   -2.34242e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58469e+04    7.34647e+05    1.13301e+06   -7.81866e+04   -9.42718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31445e+04   -7.31542e+06    1.50128e+06   -5.81413e+06    1.11684e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09616e+02   -2.24606e+02   -1.26355e+01    5.96227e-06


DD  step 49994999  vol min/aver 0.707  load imb.: force  3.5%  pme mesh/force 0.568
           Step           Time
       49995000    99990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29303e+04    1.22791e+05    8.24578e+04    7.56680e+03   -2.36696e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57050e+04    7.33931e+05    1.13951e+06   -7.81969e+04   -9.43607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32523e+04   -7.31979e+06    1.50290e+06   -5.81688e+06    1.11700e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09950e+02   -2.24665e+02    1.94375e+01    6.00262e-06


DD  step 49999999  vol min/aver 0.696  load imb.: force  2.6%  pme mesh/force 0.549
           Step           Time
       50000000   100000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.31228e+04    1.22879e+05    8.16618e+04    7.33137e+03   -2.31423e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56773e+04    7.33906e+05    1.14108e+06   -7.82732e+04   -9.43834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.32805e+04   -7.32082e+06    1.50335e+06   -5.81747e+06    1.11717e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10043e+02   -2.25104e+02    6.71320e+01    6.00581e-06


DD  step 50004999  vol min/aver 0.702  load imb.: force  3.6%  pme mesh/force 0.571
           Step           Time
       50005000   100010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.42599e+04    1.23078e+05    8.20066e+04    7.17118e+03   -2.33793e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55869e+04    7.33486e+05    1.13887e+06   -7.81692e+04   -9.43121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.29327e+04   -7.31537e+06    1.50031e+06   -5.81506e+06    1.11734e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09416e+02   -2.24507e+02    3.20354e+01    6.03320e-06


DD  step 50009999  vol min/aver 0.677  load imb.: force  2.6%  pme mesh/force 0.560
           Step           Time
       50010000   100020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35441e+04    1.23324e+05    8.27293e+04    7.54275e+03   -2.33761e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56341e+04    7.33647e+05    1.13707e+06   -7.80991e+04   -9.43078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.38406e+04   -7.31492e+06    1.50386e+06   -5.81106e+06    1.11751e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10147e+02   -2.24105e+02    2.38096e+01    5.93983e-06


DD  step 50014999  vol min/aver 0.712  load imb.: force  3.3%  pme mesh/force 0.567
           Step           Time
       50015000   100030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29352e+04    1.22396e+05    8.21533e+04    7.34567e+03   -2.34157e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.58435e+04    7.34158e+05    1.13578e+06   -7.82328e+04   -9.43124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.35419e+04   -7.31874e+06    1.50242e+06   -5.81632e+06    1.11767e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09851e+02   -2.24871e+02   -1.00407e+01    6.00055e-06


DD  step 50019999  vol min/aver 0.705  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       50020000   100040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35215e+04    1.23983e+05    8.20942e+04    7.29823e+03   -2.35195e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57409e+04    7.33783e+05    1.13240e+06   -7.81368e+04   -9.42339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.34503e+04   -7.31277e+06    1.50182e+06   -5.81095e+06    1.11785e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09727e+02   -2.24321e+02   -8.48087e+00    5.97005e-06


DD  step 50024999  vol min/aver 0.717  load imb.: force  3.7%  pme mesh/force 0.569
           Step           Time
       50025000   100050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.30985e+04    1.22897e+05    8.16628e+04    7.27018e+03   -2.31493e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.57004e+04    7.33857e+05    1.14033e+06   -7.82260e+04   -9.43883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.27590e+04   -7.32263e+06    1.50177e+06   -5.82085e+06    1.11802e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09717e+02   -2.24832e+02    5.42442e+01    5.92946e-06


DD  step 50029999  vol min/aver 0.703  load imb.: force  3.6%  pme mesh/force 0.577
           Step           Time
       50030000   100060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35274e+04    1.24143e+05    8.20191e+04    7.39123e+03   -2.33157e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55164e+04    7.33769e+05    1.13669e+06   -7.81971e+04   -9.43468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30551e+04   -7.32008e+06    1.50530e+06   -5.81477e+06    1.11819e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10445e+02   -2.24666e+02    3.53791e+01    6.02017e-06


DD  step 50034999  vol min/aver 0.707  load imb.: force  3.0%  pme mesh/force 0.554
           Step           Time
       50035000   100070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.29496e+04    1.22091e+05    8.21175e+04    7.05398e+03   -2.33583e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55207e+04    7.34997e+05    1.13394e+06   -7.82166e+04   -9.43386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.33366e+04   -7.32343e+06    1.49913e+06   -5.82430e+06    1.11835e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09172e+02   -2.24778e+02   -4.16614e+01    6.00336e-06


DD  step 50039999  vol min/aver 0.700  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       50040000   100080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.35811e+04    1.22884e+05    8.19558e+04    7.31944e+03   -2.33519e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.53945e+04    7.34091e+05    1.13901e+06   -7.81819e+04   -9.43775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30423e+04   -7.32201e+06    1.50181e+06   -5.82020e+06    1.11852e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09725e+02   -2.24579e+02    5.16248e+01    6.01222e-06


DD  step 50044999  vol min/aver 0.717  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       50045000   100090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34624e+04    1.24185e+05    8.19488e+04    7.43679e+03   -2.34440e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.54326e+04    7.34236e+05    1.13509e+06   -7.81683e+04   -9.43326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30035e+04   -7.32008e+06    1.50630e+06   -5.81378e+06    1.11870e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10650e+02   -2.24501e+02   -2.79843e+01    5.99388e-06


DD  step 50049999  vol min/aver 0.697  load imb.: force  3.4%  pme mesh/force 0.570
           Step           Time
       50050000   100100.00000

Writing checkpoint, step 50050000 at Tue Jan 17 16:39:56 2023


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.36629e+04    1.23881e+05    8.21623e+04    7.26534e+03   -2.31308e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.55387e+04    7.33548e+05    1.12983e+06   -7.82746e+04   -9.42168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.31306e+04   -7.31407e+06    1.50539e+06   -5.80868e+06    1.11886e+07
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10463e+02   -2.25111e+02   -3.94779e+01    5.98231e-06

	<======  ###############  ==>
	<====  A V E R A G E S  ====>
	<==  ###############  ======>

	Statistics over 20845701 steps using 208458 frames

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.34468e+04    1.23266e+05    8.23391e+04    7.39737e+03   -2.31994e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    3.56172e+04    7.33537e+05    1.13613e+06   -7.81856e+04   -9.43051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.30157e+04   -7.31714e+06    1.50317e+06   -5.81397e+06    7.66788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10005e+02   -2.24601e+02    1.76991e-01    0.00000e+00

          Box-X          Box-Y          Box-Z
    2.01528e+01    2.01528e+01    1.42502e+01

   Total Virial (kJ/mol)
    5.01033e+05    2.10123e+01    1.27509e+02
    2.30594e+01    5.01283e+05    2.05406e+02
    1.29494e+02    2.08183e+02    5.00767e+05

   Pressure (bar)
   -6.75426e-01   -7.93262e-01   -1.04262e+00
   -8.04998e-01   -5.06323e-01   -9.52693e-01
   -1.05400e+00   -9.68628e-01    1.71272e+00

      T-Protein  T-non-Protein
    3.10050e+02    3.09999e+02


	M E G A - F L O P S   A C C O U N T I N G

 NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
 RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
 W3=SPC/TIP3p  W4=TIP4p (single or pairs)
 V&F=Potential and force  V=Potential only  F=Force only

 Computing:                               M-Number         M-Flops  % Flops
-----------------------------------------------------------------------------
 Pair Search distance check       105393041.946768   948537377.521     0.4
 NxN QSTab Elec. + LJ [F]         3472013525.553344 142352554547.687    52.7
 NxN QSTab Elec. + LJ [V&F]        35071004.944168  2069189291.706     0.8
 NxN LJ [F]                          255385.699776     8427728.093     0.0
 NxN LJ [V&F]                          2577.716096      110841.792     0.0
 NxN QSTab Elec. [F]              2891688710.961488 98317416172.691    36.4
 NxN QSTab Elec. [V&F]             29209095.094232  1197572898.864     0.4
 1,4 nonbonded interactions         2891715.642720   260254407.845     0.1
 Calc Weights                      35640770.519142  1283067738.689     0.5
 Spread Q Bspline                 760336437.741696  1520672875.483     0.6
 Gather F Bspline                 760336437.741696  4562018626.450     1.7
 3D-FFT                           1836097265.446380 14688778123.571     5.4
 Solve PME                          2732287.721472   174866414.174     0.1
 Reset In Box                        237604.555482      712813.666     0.0
 CG-CoM                              237605.695310      712817.086     0.0
 Bonds                               565377.102522    33357249.049     0.0
 Propers                            2459313.266877   563182738.115     0.2
 Impropers                           182087.198235    37874137.233     0.0
 Virial                             1206036.890334    21708664.026     0.0
 Stop-CM                             118803.132612     1188031.326     0.0
 Calc-Ekin                          2376052.393788    64153414.632     0.0
 Lincs                               543134.739555    32588084.373     0.0
 Lincs-Mat                          2811918.299292    11247673.197     0.0
 Constraint-V                      11870104.983327    94960839.867     0.0
 Constraint-Vir                     1132697.513412    27184740.322     0.0
 Settle                             3594611.834739  1161059622.621     0.4
 CMAP                                 72563.885181   123358604.808     0.0
 Urey-Bradley                       2002041.969741   366373680.463     0.1
-----------------------------------------------------------------------------
 Total                                             269923130155.349   100.0
-----------------------------------------------------------------------------


    D O M A I N   D E C O M P O S I T I O N   S T A T I S T I C S

 av. #atoms communicated per step for force:  2 x 1249441.0


Dynamic load balancing report:
 DLB was turned on during the run due to measured imbalance.
 Average load imbalance: 3.0%.
 The balanceable part of the MD step is 88%, load imbalance is computed from this.
 Part of the total run time spent waiting due to load imbalance: 2.6%.
 Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 %
 Average PME mesh/force load: 0.561
 Part of the total run time spent waiting due to PP/PME imbalance: 9.9 %

NOTE: 9.9 % performance was lost because the PME ranks
      had less work to do than the PP ranks.
      You might want to decrease the number of PME ranks
      or decrease the cut-off and the grid spacing.


     R E A L   C Y C L E   A N D   T I M E   A C C O U N T I N G

On 192 MPI ranks doing PP, and
on 64 MPI ranks doing PME

 Computing:          Num   Num      Call    Wall time         Giga-Cycles
                     Ranks Threads  Count      (s)         total sum    %
-----------------------------------------------------------------------------
 Domain decomp.       192    1     416914    1821.250     855097.658   1.0
 DD comm. load        192    1     416844       9.672       4541.238   0.0
 DD comm. bounds      192    1     416772      83.055      38995.250   0.0
 Send X to PME        192    1   20845701     227.625     106872.623   0.1
 Neighbor search      192    1     416915    5029.600    2361454.273   2.7
 Comm. coord.         192    1   20428786    4346.342    2040657.180   2.4
 Force                192    1   20845701  114074.833   53559430.000  61.9
 Wait + Comm. F       192    1   20845701    6434.950    3021282.310   3.5
 PME mesh *            64    1   20845701   66328.581   10380674.132  12.0
 PME wait for PP *                          71816.894   11239615.947  13.0
 Wait + Recv. PME F   192    1   20845701     363.198     170525.398   0.2
 NB X/F buffer ops.   192    1   61703273    1862.772     874592.712   1.0
 Write traj.          192    1       4323      13.875       6514.430   0.0
 Update               192    1   20845701     509.569     239248.609   0.3
 Constraints          192    1   20845701    1272.147     597287.661   0.7
 Comm. energies       192    1    2084571    1647.340     773444.643   0.9
 Rest                                         449.254     210929.961   0.2
-----------------------------------------------------------------------------
 Total                                     138145.483   86481165.262 100.0
-----------------------------------------------------------------------------
(*) Note that with separate PME ranks, the walltime column actually sums to
    twice the total reported, but the cycle count total and % are correct.
-----------------------------------------------------------------------------
 Breakdown of PME mesh computation
-----------------------------------------------------------------------------
 PME redist. X/F       64    1   41691402   11499.926    1799782.039   2.1
 PME spread            64    1   20845701   15512.912    2427829.514   2.8
 PME gather            64    1   20845701   16943.449    2651713.882   3.1
 PME 3D-FFT            64    1   41691402   14304.404    2238693.444   2.6
 PME 3D-FFT Comm.      64    1   83382804    4925.990     770936.056   0.9
 PME solve Elec        64    1   20845701    3101.336     485370.890   0.6
-----------------------------------------------------------------------------

               Core t (s)   Wall t (s)        (%)
       Time: 35365243.409   138145.483    25600.0
                         1d14h22:25
                 (ns/day)    (hour/ns)
Performance:       26.075        0.920
Finished mdrun on rank 0 Tue Jan 17 16:39:58 2023

